[{"doi":"10.1002/adts.201900036","title":"Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations","author":[{"last_name":"Kormath Madam Raghupathy","orcid":"https://orcid.org/0000-0003-4667-9744","id":"71692","full_name":"Kormath Madam Raghupathy, Ramya","first_name":"Ramya"},{"first_name":"Thomas","id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne"},{"full_name":"Henkelman, Graeme","last_name":"Henkelman","first_name":"Graeme"},{"first_name":"Hossein","last_name":"Mirhosseini","orcid":"0000-0001-6179-1545","id":"71051","full_name":"Mirhosseini, Hossein"}],"date_created":"2020-01-30T13:06:56Z","date_updated":"2022-07-21T09:40:36Z","citation":{"chicago":"Kormath Madam Raghupathy, Ramya, Thomas Kühne, Graeme Henkelman, and Hossein Mirhosseini. “Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations.” <i>Advanced Theory and Simulations</i>, 2019. <a href=\"https://doi.org/10.1002/adts.201900036\">https://doi.org/10.1002/adts.201900036</a>.","ieee":"R. Kormath Madam Raghupathy, T. Kühne, G. Henkelman, and H. Mirhosseini, “Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations,” <i>Advanced Theory and Simulations</i>, Art. no. 1900036, 2019, doi: <a href=\"https://doi.org/10.1002/adts.201900036\">10.1002/adts.201900036</a>.","ama":"Kormath Madam Raghupathy R, Kühne T, Henkelman G, Mirhosseini H. Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations. <i>Advanced Theory and Simulations</i>. Published online 2019. doi:<a href=\"https://doi.org/10.1002/adts.201900036\">10.1002/adts.201900036</a>","bibtex":"@article{Kormath Madam Raghupathy_Kühne_Henkelman_Mirhosseini_2019, title={Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations}, DOI={<a href=\"https://doi.org/10.1002/adts.201900036\">10.1002/adts.201900036</a>}, number={1900036}, journal={Advanced Theory and Simulations}, author={Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Henkelman, Graeme and Mirhosseini, Hossein}, year={2019} }","mla":"Kormath Madam Raghupathy, Ramya, et al. “Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations.” <i>Advanced Theory and Simulations</i>, 1900036, 2019, doi:<a href=\"https://doi.org/10.1002/adts.201900036\">10.1002/adts.201900036</a>.","short":"R. Kormath Madam Raghupathy, T. Kühne, G. Henkelman, H. Mirhosseini, Advanced Theory and Simulations (2019).","apa":"Kormath Madam Raghupathy, R., Kühne, T., Henkelman, G., &#38; Mirhosseini, H. (2019). Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations. <i>Advanced Theory and Simulations</i>, Article 1900036. <a href=\"https://doi.org/10.1002/adts.201900036\">https://doi.org/10.1002/adts.201900036</a>"},"year":"2019","publication_status":"published","publication_identifier":{"issn":["2513-0390","2513-0390"]},"language":[{"iso":"eng"}],"article_number":"1900036","user_id":"71051","_id":"15725","status":"public","abstract":[{"text":"Adaptive kinetic Monte Carlo simulation (aKMC) is employed to study the dynamics and the diffusion of point defects in the CuInSe2 lattice. The aKMC results show that lighter alkali atoms can diffuse into the CuInSe2 grains, whereas the diffusion of heavier alkali atoms is limited to the Cu-poor region of the absorber. The key difference between the diffusion of lighter and heavier alkali elements is the energy barrier of the ion exchange between alkali interstitial atoms and Cu. For lighter alkali atoms like Na, the interstitial diffusion and the ion-exchange mechanism have comparable energy barriers. Therefore, Na interstitial atoms can diffuse into the grains and replace Cu atoms in the CuInSe2 lattice. In contrast to Na, the ion-exchange mechanism occurs spontaneously for heavier alkali atoms like Rb and the further diffusion of these atoms depends on the availability of Cu vacancies. The outdiffusion of alkali substitutional atoms from the grains results in the formation of Cu vacancies which in turn increases the hole concentration in the absorber. In this respect, Na is more efficient than Rb due to the higher concentration of Na substitutional defects in the CuInSe2 grains.","lang":"eng"}],"type":"journal_article","publication":"Advanced Theory and Simulations"},{"type":"journal_article","publication":"Scientific Reports","status":"public","user_id":"60250","_id":"34303","language":[{"iso":"eng"}],"article_number":"10002","keyword":["Multidisciplinary"],"issue":"1","publication_status":"published","publication_identifier":{"issn":["2045-2322"]},"citation":{"mla":"Elgabarty, Hossam, et al. “Enhancement of the Local Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast Electric Field Pulse.” <i>Scientific Reports</i>, vol. 9, no. 1, 10002, Springer Science and Business Media LLC, 2019, doi:<a href=\"https://doi.org/10.1038/s41598-019-46449-5\">10.1038/s41598-019-46449-5</a>.","short":"H. Elgabarty, N.K. Kaliannan, T. Kühne, Scientific Reports 9 (2019).","bibtex":"@article{Elgabarty_Kaliannan_Kühne_2019, title={Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse}, volume={9}, DOI={<a href=\"https://doi.org/10.1038/s41598-019-46449-5\">10.1038/s41598-019-46449-5</a>}, number={110002}, journal={Scientific Reports}, publisher={Springer Science and Business Media LLC}, author={Elgabarty, Hossam and Kaliannan, Naveen Kaliannan and Kühne, Thomas}, year={2019} }","apa":"Elgabarty, H., Kaliannan, N. K., &#38; Kühne, T. (2019). Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. <i>Scientific Reports</i>, <i>9</i>(1), Article 10002. <a href=\"https://doi.org/10.1038/s41598-019-46449-5\">https://doi.org/10.1038/s41598-019-46449-5</a>","ama":"Elgabarty H, Kaliannan NK, Kühne T. Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. <i>Scientific Reports</i>. 2019;9(1). doi:<a href=\"https://doi.org/10.1038/s41598-019-46449-5\">10.1038/s41598-019-46449-5</a>","chicago":"Elgabarty, Hossam, Naveen Kaliannan Kaliannan, and Thomas Kühne. “Enhancement of the Local Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast Electric Field Pulse.” <i>Scientific Reports</i> 9, no. 1 (2019). <a href=\"https://doi.org/10.1038/s41598-019-46449-5\">https://doi.org/10.1038/s41598-019-46449-5</a>.","ieee":"H. Elgabarty, N. K. Kaliannan, and T. Kühne, “Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse,” <i>Scientific Reports</i>, vol. 9, no. 1, Art. no. 10002, 2019, doi: <a href=\"https://doi.org/10.1038/s41598-019-46449-5\">10.1038/s41598-019-46449-5</a>."},"intvolume":"         9","year":"2019","author":[{"id":"60250","full_name":"Elgabarty, Hossam","last_name":"Elgabarty","orcid":"0000-0002-4945-1481","first_name":"Hossam"},{"full_name":"Kaliannan, Naveen Kaliannan","last_name":"Kaliannan","first_name":"Naveen Kaliannan"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"}],"date_created":"2022-12-09T12:10:38Z","volume":9,"date_updated":"2022-12-09T12:20:44Z","publisher":"Springer Science and Business Media LLC","doi":"10.1038/s41598-019-46449-5","title":"Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse"},{"publication":"Communications in Computational Physics","abstract":[{"text":"We address the general mathematical problem of computing the inverse p-th\r\nroot of a given matrix in an efficient way. A new method to construct iteration\r\nfunctions that allow calculating arbitrary p-th roots and their inverses of\r\nsymmetric positive definite matrices is presented. We show that the order of\r\nconvergence is at least quadratic and that adaptively adjusting a parameter q\r\nalways leads to an even faster convergence. In this way, a better performance\r\nthan with previously known iteration schemes is achieved. The efficiency of the\r\niterative functions is demonstrated for various matrices with different\r\ndensities, condition numbers and spectral radii.","lang":"eng"}],"external_id":{"arxiv":["1703.02456"]},"language":[{"iso":"eng"}],"issue":"2","quality_controlled":"1","year":"2019","date_created":"2017-07-25T14:48:26Z","publisher":"Global Science Press","title":"A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices","type":"journal_article","status":"public","user_id":"15278","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"},{"_id":"104"}],"project":[{"grant_number":"PL 595/2-1 / 320898746","_id":"32","name":"Performance and Efficiency in HPC with Custom Computing"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"21","citation":{"ama":"Richters D, Lass M, Walther A, Plessl C, Kühne T. A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. <i>Communications in Computational Physics</i>. 2019;25(2):564-585. doi:<a href=\"https://doi.org/10.4208/cicp.OA-2018-0053\">10.4208/cicp.OA-2018-0053</a>","chicago":"Richters, Dorothee, Michael Lass, Andrea Walther, Christian Plessl, and Thomas Kühne. “A General Algorithm to Calculate the Inverse Principal P-Th Root of Symmetric Positive Definite Matrices.” <i>Communications in Computational Physics</i> 25, no. 2 (2019): 564–85. <a href=\"https://doi.org/10.4208/cicp.OA-2018-0053\">https://doi.org/10.4208/cicp.OA-2018-0053</a>.","ieee":"D. Richters, M. Lass, A. Walther, C. Plessl, and T. Kühne, “A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices,” <i>Communications in Computational Physics</i>, vol. 25, no. 2, pp. 564–585, 2019, doi: <a href=\"https://doi.org/10.4208/cicp.OA-2018-0053\">10.4208/cicp.OA-2018-0053</a>.","apa":"Richters, D., Lass, M., Walther, A., Plessl, C., &#38; Kühne, T. (2019). A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. <i>Communications in Computational Physics</i>, <i>25</i>(2), 564–585. <a href=\"https://doi.org/10.4208/cicp.OA-2018-0053\">https://doi.org/10.4208/cicp.OA-2018-0053</a>","bibtex":"@article{Richters_Lass_Walther_Plessl_Kühne_2019, title={A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices}, volume={25}, DOI={<a href=\"https://doi.org/10.4208/cicp.OA-2018-0053\">10.4208/cicp.OA-2018-0053</a>}, number={2}, journal={Communications in Computational Physics}, publisher={Global Science Press}, author={Richters, Dorothee and Lass, Michael and Walther, Andrea and Plessl, Christian and Kühne, Thomas}, year={2019}, pages={564–585} }","short":"D. Richters, M. Lass, A. Walther, C. Plessl, T. Kühne, Communications in Computational Physics 25 (2019) 564–585.","mla":"Richters, Dorothee, et al. “A General Algorithm to Calculate the Inverse Principal P-Th Root of Symmetric Positive Definite Matrices.” <i>Communications in Computational Physics</i>, vol. 25, no. 2, Global Science Press, 2019, pp. 564–85, doi:<a href=\"https://doi.org/10.4208/cicp.OA-2018-0053\">10.4208/cicp.OA-2018-0053</a>."},"intvolume":"        25","page":"564-585","author":[{"first_name":"Dorothee","full_name":"Richters, Dorothee","last_name":"Richters"},{"last_name":"Lass","orcid":"0000-0002-5708-7632","id":"24135","full_name":"Lass, Michael","first_name":"Michael"},{"last_name":"Walther","full_name":"Walther, Andrea","first_name":"Andrea"},{"last_name":"Plessl","orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian","id":"16153","first_name":"Christian"},{"first_name":"Thomas","id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne"}],"volume":25,"date_updated":"2023-09-26T11:45:02Z","doi":"10.4208/cicp.OA-2018-0053"},{"type":"journal_article","status":"public","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"user_id":"16153","_id":"20","project":[{"grant_number":"PL 595/2-1","name":"Performance and Efficiency in HPC with Custom Computing","_id":"32"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication_identifier":{"eissn":["1943-0671"],"issn":["1943-0663"]},"publication_status":"published","page":" 33-36","intvolume":"        10","citation":{"mla":"Lass, Michael, et al. “Using Approximate Computing for the Calculation of Inverse Matrix P-Th Roots.” <i>Embedded Systems Letters</i>, vol. 10, no. 2, IEEE, 2018, pp. 33–36, doi:<a href=\"https://doi.org/10.1109/LES.2017.2760923\">10.1109/LES.2017.2760923</a>.","bibtex":"@article{Lass_Kühne_Plessl_2018, title={Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots}, volume={10}, DOI={<a href=\"https://doi.org/10.1109/LES.2017.2760923\">10.1109/LES.2017.2760923</a>}, number={2}, journal={Embedded Systems Letters}, publisher={IEEE}, author={Lass, Michael and Kühne, Thomas and Plessl, Christian}, year={2018}, pages={33–36} }","short":"M. Lass, T. Kühne, C. Plessl, Embedded Systems Letters 10 (2018) 33–36.","apa":"Lass, M., Kühne, T., &#38; Plessl, C. (2018). Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots. <i>Embedded Systems Letters</i>, <i>10</i>(2), 33–36. <a href=\"https://doi.org/10.1109/LES.2017.2760923\">https://doi.org/10.1109/LES.2017.2760923</a>","ama":"Lass M, Kühne T, Plessl C. Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots. <i>Embedded Systems Letters</i>. 2018;10(2):33-36. doi:<a href=\"https://doi.org/10.1109/LES.2017.2760923\">10.1109/LES.2017.2760923</a>","ieee":"M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots,” <i>Embedded Systems Letters</i>, vol. 10, no. 2, pp. 33–36, 2018.","chicago":"Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate Computing for the Calculation of Inverse Matrix P-Th Roots.” <i>Embedded Systems Letters</i> 10, no. 2 (2018): 33–36. <a href=\"https://doi.org/10.1109/LES.2017.2760923\">https://doi.org/10.1109/LES.2017.2760923</a>."},"volume":10,"author":[{"full_name":"Lass, Michael","id":"24135","orcid":"0000-0002-5708-7632","last_name":"Lass","first_name":"Michael"},{"full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne","first_name":"Thomas"},{"first_name":"Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian","id":"16153"}],"date_updated":"2022-01-06T06:54:18Z","doi":"10.1109/LES.2017.2760923","publication":"Embedded Systems Letters","abstract":[{"lang":"eng","text":"Approximate computing has shown to provide new ways to improve performance\r\nand power consumption of error-resilient applications. While many of these\r\napplications can be found in image processing, data classification or machine\r\nlearning, we demonstrate its suitability to a problem from scientific\r\ncomputing. Utilizing the self-correcting behavior of iterative algorithms, we\r\nshow that approximate computing can be applied to the calculation of inverse\r\nmatrix p-th roots which are required in many applications in scientific\r\ncomputing. Results show great opportunities to reduce the computational effort\r\nand bandwidth required for the execution of the discussed algorithm, especially\r\nwhen targeting special accelerator hardware."}],"external_id":{"arxiv":["1703.02283"]},"language":[{"iso":"eng"}],"issue":"2","year":"2018","date_created":"2017-07-25T14:41:08Z","publisher":"IEEE","title":"Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots"},{"publication_status":"published","issue":"37","year":"2018","citation":{"ama":"Sahoo S, Kormath Madam Raghupathy R, Kühne T, Mirhosseini H. Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. <i>J Phys Chem C</i>. 2018;122(37):21202-21209. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">10.1021/acs.jpcc.8b06709</a>","ieee":"S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, and H. Mirhosseini, “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water,” <i>J. Phys. Chem. C</i>, vol. 122, no. 37, pp. 21202–21209, 2018, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">10.1021/acs.jpcc.8b06709</a>.","chicago":"Sahoo, Sudhir, Ramya Kormath Madam Raghupathy, Thomas Kühne, and Hossein Mirhosseini. “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water.” <i>J. Phys. Chem. C</i> 122, no. 37 (2018): 21202–9. <a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">https://doi.org/10.1021/acs.jpcc.8b06709</a>.","apa":"Sahoo, S., Kormath Madam Raghupathy, R., Kühne, T., &#38; Mirhosseini, H. (2018). Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. <i>J. Phys. Chem. C</i>, <i>122</i>(37), 21202–21209. <a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">https://doi.org/10.1021/acs.jpcc.8b06709</a>","bibtex":"@article{Sahoo_Kormath Madam Raghupathy_Kühne_Mirhosseini_2018, title={Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water}, volume={122}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">10.1021/acs.jpcc.8b06709</a>}, number={37}, journal={J. Phys. Chem. C}, author={Sahoo, Sudhir and Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Mirhosseini, Hossein}, year={2018}, pages={21202–21209} }","mla":"Sahoo, Sudhir, et al. “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water.” <i>J. Phys. Chem. C</i>, vol. 122, no. 37, 2018, pp. 21202–09, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">10.1021/acs.jpcc.8b06709</a>.","short":"S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, H. Mirhosseini, J. Phys. Chem. C 122 (2018) 21202–21209."},"intvolume":"       122","page":"21202-21209","date_updated":"2022-07-21T09:43:25Z","date_created":"2019-09-13T12:53:01Z","author":[{"first_name":"Sudhir","last_name":"Sahoo","full_name":"Sahoo, Sudhir"},{"full_name":"Kormath Madam Raghupathy, Ramya","id":"71692","orcid":"https://orcid.org/0000-0003-4667-9744","last_name":"Kormath Madam Raghupathy","first_name":"Ramya"},{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"},{"full_name":"Mirhosseini, Hossein","id":"71051","orcid":"https://orcid.org/0000-0001-6179-1545","last_name":"Mirhosseini","first_name":"Hossein"}],"volume":122,"title":"Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water","doi":"10.1021/acs.jpcc.8b06709","type":"journal_article","publication":"J. Phys. Chem. C","abstract":[{"lang":"eng","text":"We performed ab initio calculations to study oxygen and hydrogen point defects in the CuInSe2 (CISe) solar-cell material. We found that H interstitial defects (when one H atom is surrounded by four Se atoms) and HCu (when a H atom is replacing a Cu atom) are the most stable defects. Whereas these H substitutional defects remain neutral, H interstitial defects act as donor defects and are detrimental to the cell performance. The incorporation of H2 into the CISe lattice, on the other hand, is harmless to the p-type conductivity. Oxygen atoms tend to either substitute Se atoms in the CISe lattice or form interstitial defects, though the formation of substitutional defects is more favorable. All oxygen point defects have high formation energies, which results in a low concentration of these defects in CISe. However, the presence of oxygen in the system leads to the formation of secondary phases such as In2O3 and InCuO2. In addition to the point defects, we studied the adsorption of H2O molecules on a defect-free surface and a surface with a (2VCu + InCu) defect using the ab initio thermodynamics technique. Our results indicate that the dissociative water adsorption on the CISe surface is energetically unfavorable. Furthermore, in order to obtain a water-free surface, the surface with defects has to be calcined at a higher temperature compared to the defect-free surface."}],"status":"public","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13209","user_id":"71051","department":[{"_id":"304"}],"language":[{"iso":"eng"}]},{"_id":"13210","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"304"}],"user_id":"71051","language":[{"iso":"eng"}],"publication":"Chemistry of Materials","type":"journal_article","abstract":[{"lang":"eng","text":"In this work, we investigated ternary chalcogenide semiconductors to identify promising p-type transparent conducting materials (TCMs). High-throughput calculations were employed to find the compounds that satisfies our screening criteria. Our screening strategy was based on the size of band gaps, the values of hole effective masses, and p-type dopability. Our search led to the identification of seven promising compounds (IrSbS, Ba2GeSe4, Ba2SiSe4, Ba(BSe3)2, VCu3S4, NbCu3Se4, and CuBS2) as potential TCM candidates. In addition, branch point energy and optical absorption spectra calculations support our findings. Our results open a new direction for the design and development of p-type TCMs."}],"status":"public","publisher":"American Chemical Society","date_updated":"2022-07-21T09:42:32Z","volume":30,"author":[{"first_name":"Ramya","last_name":"Kormath Madam Raghupathy","orcid":"https://orcid.org/0000-0003-4667-9744","full_name":"Kormath Madam Raghupathy, Ramya","id":"71692"},{"full_name":"Wiebeler, Hendrik","last_name":"Wiebeler","first_name":"Hendrik"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"},{"first_name":"Claudia","full_name":"Felser, Claudia","last_name":"Felser"},{"full_name":"Mirhosseini, Hossein","id":"71051","orcid":"https://orcid.org/0000-0001-6179-1545","last_name":"Mirhosseini","first_name":"Hossein"}],"date_created":"2019-09-13T12:53:02Z","title":"Database screening of ternary chalcogenides for p-type transparent conductors","doi":"10.1021/acs.chemmater.8b02719","publication_status":"published","issue":"19","year":"2018","intvolume":"        30","page":"6794-6800","citation":{"short":"R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, H. Mirhosseini, Chemistry of Materials 30 (2018) 6794–6800.","bibtex":"@article{Kormath Madam Raghupathy_Wiebeler_Kühne_Felser_Mirhosseini_2018, title={Database screening of ternary chalcogenides for p-type transparent conductors}, volume={30}, DOI={<a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">10.1021/acs.chemmater.8b02719</a>}, number={19}, journal={Chemistry of Materials}, publisher={American Chemical Society}, author={Kormath Madam Raghupathy, Ramya and Wiebeler, Hendrik and Kühne, Thomas and Felser, Claudia and Mirhosseini, Hossein}, year={2018}, pages={6794–6800} }","mla":"Kormath Madam Raghupathy, Ramya, et al. “Database Screening of Ternary Chalcogenides for P-Type Transparent Conductors.” <i>Chemistry of Materials</i>, vol. 30, no. 19, American Chemical Society, 2018, pp. 6794–800, doi:<a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">10.1021/acs.chemmater.8b02719</a>.","apa":"Kormath Madam Raghupathy, R., Wiebeler, H., Kühne, T., Felser, C., &#38; Mirhosseini, H. (2018). Database screening of ternary chalcogenides for p-type transparent conductors. <i>Chemistry of Materials</i>, <i>30</i>(19), 6794–6800. <a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">https://doi.org/10.1021/acs.chemmater.8b02719</a>","chicago":"Kormath Madam Raghupathy, Ramya, Hendrik Wiebeler, Thomas Kühne, Claudia Felser, and Hossein Mirhosseini. “Database Screening of Ternary Chalcogenides for P-Type Transparent Conductors.” <i>Chemistry of Materials</i> 30, no. 19 (2018): 6794–6800. <a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">https://doi.org/10.1021/acs.chemmater.8b02719</a>.","ieee":"R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, and H. Mirhosseini, “Database screening of ternary chalcogenides for p-type transparent conductors,” <i>Chemistry of Materials</i>, vol. 30, no. 19, pp. 6794–6800, 2018, doi: <a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">10.1021/acs.chemmater.8b02719</a>.","ama":"Kormath Madam Raghupathy R, Wiebeler H, Kühne T, Felser C, Mirhosseini H. Database screening of ternary chalcogenides for p-type transparent conductors. <i>Chemistry of Materials</i>. 2018;30(19):6794-6800. doi:<a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">10.1021/acs.chemmater.8b02719</a>"}},{"status":"public","abstract":[{"lang":"eng","text":"In this work, high-throughput ab initio calculations are employed to identify the most promising chalcogenide-based semiconductors for p-type transparent conducting materials (TCMs). A large computational data set is investigated by data mining. Binary semiconductors with large band gaps (Eg) and anions that are less electronegative than oxygen are considered. The roles of intrinsic defects and extrinsic dopants are investigated to probe the p-type performance of these semiconductors. Nine novel p-type non-oxide TCMs that have a low hole effective mass, good optical transparency, and hole dopability are proposed (ZnS, ZnSe, ZnTe, MgS, MgTe, GaSe, GaTe, Al2Se3, and BeTe). This study also focuses on a material engineering approach to modulate the electronic properties as a function of the layer thickness and external stress."}],"publication":"Journal of Materials Chemistry C","type":"journal_article","extern":"1","language":[{"iso":"eng"}],"article_type":"original","user_id":"71051","_id":"13208","intvolume":"         6","page":"541-549","citation":{"apa":"Kormath Madam Raghupathy, R., Kühne, T., Felser, C., &#38; Mirhosseini, H. (2018). Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations. <i>Journal of Materials Chemistry C</i>, <i>6</i>(3), 541–549. <a href=\"https://doi.org/10.1039/C7TC05311H \">https://doi.org/10.1039/C7TC05311H </a>","mla":"Kormath Madam Raghupathy, Ramya, et al. “Rational Design of Transparent P-Type Conducting Non-Oxide Materials from High-Throughput Calculations.” <i>Journal of Materials Chemistry C</i>, vol. 6, no. 3, Royal Society of Chemistry, 2018, pp. 541–49, doi:<a href=\"https://doi.org/10.1039/C7TC05311H \">https://doi.org/10.1039/C7TC05311H </a>.","short":"R. Kormath Madam Raghupathy, T. Kühne, C. Felser, H. Mirhosseini, Journal of Materials Chemistry C 6 (2018) 541–549.","bibtex":"@article{Kormath Madam Raghupathy_Kühne_Felser_Mirhosseini_2018, title={Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations}, volume={6}, DOI={<a href=\"https://doi.org/10.1039/C7TC05311H \">https://doi.org/10.1039/C7TC05311H </a>}, number={3}, journal={Journal of Materials Chemistry C}, publisher={Royal Society of Chemistry}, author={Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Felser, Claudia and Mirhosseini, Hossein}, year={2018}, pages={541–549} }","ama":"Kormath Madam Raghupathy R, Kühne T, Felser C, Mirhosseini H. Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations. <i>Journal of Materials Chemistry C</i>. 2018;6(3):541-549. doi:<a href=\"https://doi.org/10.1039/C7TC05311H \">https://doi.org/10.1039/C7TC05311H </a>","ieee":"R. Kormath Madam Raghupathy, T. Kühne, C. Felser, and H. Mirhosseini, “Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations,” <i>Journal of Materials Chemistry C</i>, vol. 6, no. 3, pp. 541–549, 2018, doi: <a href=\"https://doi.org/10.1039/C7TC05311H \">https://doi.org/10.1039/C7TC05311H </a>.","chicago":"Kormath Madam Raghupathy, Ramya, Thomas Kühne, Claudia Felser, and Hossein Mirhosseini. “Rational Design of Transparent P-Type Conducting Non-Oxide Materials from High-Throughput Calculations.” <i>Journal of Materials Chemistry C</i> 6, no. 3 (2018): 541–49. <a href=\"https://doi.org/10.1039/C7TC05311H \">https://doi.org/10.1039/C7TC05311H </a>."},"year":"2018","issue":"3","doi":"https://doi.org/10.1039/C7TC05311H ","title":"Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations","volume":6,"author":[{"first_name":"Ramya","orcid":"https://orcid.org/0000-0003-4667-9744","last_name":"Kormath Madam Raghupathy","id":"71692","full_name":"Kormath Madam Raghupathy, Ramya"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"},{"first_name":"Claudia","last_name":"Felser","full_name":"Felser, Claudia"},{"first_name":"Hossein","id":"71051","full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","orcid":"https://orcid.org/0000-0001-6179-1545"}],"date_created":"2019-09-13T12:52:59Z","date_updated":"2022-07-21T09:44:33Z","publisher":"Royal Society of Chemistry"},{"doi":"10.1002/pssr.201800564","title":"Properties of Co‐Evaporated RbInSe            2            Thin Films","author":[{"last_name":"Kodalle","full_name":"Kodalle, Tim","first_name":"Tim"},{"orcid":"https://orcid.org/0000-0003-4667-9744","last_name":"Kormath Madam Raghupathy","id":"71692","full_name":"Kormath Madam Raghupathy, Ramya","first_name":"Ramya"},{"full_name":"Bertram, Tobias","last_name":"Bertram","first_name":"Tobias"},{"last_name":"Maticiuc","full_name":"Maticiuc, Natalia","first_name":"Natalia"},{"first_name":"Hasan A.","full_name":"Yetkin, Hasan A.","last_name":"Yetkin"},{"first_name":"René","full_name":"Gunder, René","last_name":"Gunder"},{"full_name":"Schlatmann, Rutger","last_name":"Schlatmann","first_name":"Rutger"},{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"},{"full_name":"Kaufmann, Christian A.","last_name":"Kaufmann","first_name":"Christian A."},{"first_name":"S. Hossein","last_name":"Mirhosseini","orcid":"0000-0001-6179-1545","id":"71051","full_name":"Mirhosseini, S. Hossein"}],"date_created":"2020-01-30T13:07:35Z","date_updated":"2022-10-09T15:23:09Z","citation":{"ama":"Kodalle T, Kormath Madam Raghupathy R, Bertram T, et al. Properties of Co‐Evaporated RbInSe            2            Thin Films. <i>physica status solidi (RRL) – Rapid Research Letters</i>. Published online 2018. doi:<a href=\"https://doi.org/10.1002/pssr.201800564\">10.1002/pssr.201800564</a>","ieee":"T. Kodalle <i>et al.</i>, “Properties of Co‐Evaporated RbInSe            2            Thin Films,” <i>physica status solidi (RRL) – Rapid Research Letters</i>, Art. no. 1800564, 2018, doi: <a href=\"https://doi.org/10.1002/pssr.201800564\">10.1002/pssr.201800564</a>.","chicago":"Kodalle, Tim, Ramya Kormath Madam Raghupathy, Tobias Bertram, Natalia Maticiuc, Hasan A. Yetkin, René Gunder, Rutger Schlatmann, Thomas Kühne, Christian A. Kaufmann, and S. Hossein Mirhosseini. “Properties of Co‐Evaporated RbInSe            2            Thin Films.” <i>Physica Status Solidi (RRL) – Rapid Research Letters</i>, 2018. <a href=\"https://doi.org/10.1002/pssr.201800564\">https://doi.org/10.1002/pssr.201800564</a>.","apa":"Kodalle, T., Kormath Madam Raghupathy, R., Bertram, T., Maticiuc, N., Yetkin, H. A., Gunder, R., Schlatmann, R., Kühne, T., Kaufmann, C. A., &#38; Mirhosseini, S. H. (2018). Properties of Co‐Evaporated RbInSe            2            Thin Films. <i>Physica Status Solidi (RRL) – Rapid Research Letters</i>, Article 1800564. <a href=\"https://doi.org/10.1002/pssr.201800564\">https://doi.org/10.1002/pssr.201800564</a>","bibtex":"@article{Kodalle_Kormath Madam Raghupathy_Bertram_Maticiuc_Yetkin_Gunder_Schlatmann_Kühne_Kaufmann_Mirhosseini_2018, title={Properties of Co‐Evaporated RbInSe            2            Thin Films}, DOI={<a href=\"https://doi.org/10.1002/pssr.201800564\">10.1002/pssr.201800564</a>}, number={1800564}, journal={physica status solidi (RRL) – Rapid Research Letters}, author={Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Bertram, Tobias and Maticiuc, Natalia and Yetkin, Hasan A. and Gunder, René and Schlatmann, Rutger and Kühne, Thomas and Kaufmann, Christian A. and Mirhosseini, S. Hossein}, year={2018} }","short":"T. Kodalle, R. Kormath Madam Raghupathy, T. Bertram, N. Maticiuc, H.A. Yetkin, R. Gunder, R. Schlatmann, T. Kühne, C.A. Kaufmann, S.H. Mirhosseini, Physica Status Solidi (RRL) – Rapid Research Letters (2018).","mla":"Kodalle, Tim, et al. “Properties of Co‐Evaporated RbInSe            2            Thin Films.” <i>Physica Status Solidi (RRL) – Rapid Research Letters</i>, 1800564, 2018, doi:<a href=\"https://doi.org/10.1002/pssr.201800564\">10.1002/pssr.201800564</a>."},"year":"2018","publication_identifier":{"issn":["1862-6254","1862-6270"]},"publication_status":"published","language":[{"iso":"eng"}],"article_number":"1800564","user_id":"71051","_id":"15727","status":"public","publication":"physica status solidi (RRL) – Rapid Research Letters","type":"journal_article"},{"external_id":{"arxiv":["1710.10899"]},"language":[{"iso":"eng"}],"keyword":["approximate computing","linear algebra","matrix inversion","matrix p-th roots","numeric algorithm","parallel computing"],"publication":"Proc. Platform for Advanced Scientific Computing (PASC) Conference","abstract":[{"text":"We present the submatrix method, a highly parallelizable method for the approximate calculation of inverse p-th roots of large sparse symmetric matrices which are required in different scientific applications. Following the idea of Approximate Computing, we allow imprecision in the final result in order to utilize the sparsity of the input matrix and to allow massively parallel execution. For an n x n matrix, the proposed algorithm allows to distribute the calculations over n nodes with only little communication overhead. The result matrix exhibits the same sparsity pattern as the input matrix, allowing for efficient reuse of allocated data structures.\r\n\r\nWe evaluate the algorithm with respect to the error that it introduces into calculated results, as well as its performance and scalability. We demonstrate that the error is relatively limited for well-conditioned matrices and that results are still valuable for error-resilient applications like preconditioning even for ill-conditioned matrices. We discuss the execution time and scaling of the algorithm on a theoretical level and present a distributed implementation of the algorithm using MPI and OpenMP. We demonstrate the scalability of this implementation by running it on a high-performance compute cluster comprised of 1024 CPU cores, showing a speedup of 665x compared to single-threaded execution.","lang":"eng"}],"date_created":"2018-03-22T10:53:01Z","publisher":"ACM","title":"A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices","quality_controlled":"1","year":"2018","user_id":"15278","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"project":[{"grant_number":"PL 595/2-1 / 320898746","_id":"32","name":"Performance and Efficiency in HPC with Custom Computing"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"1590","type":"conference","status":"public","author":[{"full_name":"Lass, Michael","id":"24135","last_name":"Lass","orcid":"0000-0002-5708-7632","first_name":"Michael"},{"first_name":"Stephan","last_name":"Mohr","full_name":"Mohr, Stephan"},{"last_name":"Wiebeler","full_name":"Wiebeler, Hendrik","first_name":"Hendrik"},{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"},{"first_name":"Christian","id":"16153","full_name":"Plessl, Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982"}],"date_updated":"2023-09-26T11:48:12Z","conference":{"name":"Platform for Advanced Scientific Computing Conference (PASC)","start_date":"2018-07-02","end_date":"2018-07-04","location":"Basel, Switzerland"},"doi":"10.1145/3218176.3218231","publication_identifier":{"isbn":["978-1-4503-5891-0/18/07"]},"citation":{"ama":"Lass M, Mohr S, Wiebeler H, Kühne T, Plessl C. A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. In: <i>Proc. Platform for Advanced Scientific Computing (PASC) Conference</i>. ACM; 2018. doi:<a href=\"https://doi.org/10.1145/3218176.3218231\">10.1145/3218176.3218231</a>","chicago":"Lass, Michael, Stephan Mohr, Hendrik Wiebeler, Thomas Kühne, and Christian Plessl. “A Massively Parallel Algorithm for the Approximate Calculation of Inverse P-Th Roots of Large Sparse Matrices.” In <i>Proc. Platform for Advanced Scientific Computing (PASC) Conference</i>. New York, NY, USA: ACM, 2018. <a href=\"https://doi.org/10.1145/3218176.3218231\">https://doi.org/10.1145/3218176.3218231</a>.","ieee":"M. Lass, S. Mohr, H. Wiebeler, T. Kühne, and C. Plessl, “A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices,” presented at the Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland, 2018, doi: <a href=\"https://doi.org/10.1145/3218176.3218231\">10.1145/3218176.3218231</a>.","bibtex":"@inproceedings{Lass_Mohr_Wiebeler_Kühne_Plessl_2018, place={New York, NY, USA}, title={A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices}, DOI={<a href=\"https://doi.org/10.1145/3218176.3218231\">10.1145/3218176.3218231</a>}, booktitle={Proc. Platform for Advanced Scientific Computing (PASC) Conference}, publisher={ACM}, author={Lass, Michael and Mohr, Stephan and Wiebeler, Hendrik and Kühne, Thomas and Plessl, Christian}, year={2018} }","short":"M. Lass, S. Mohr, H. Wiebeler, T. Kühne, C. Plessl, in: Proc. Platform for Advanced Scientific Computing (PASC) Conference, ACM, New York, NY, USA, 2018.","mla":"Lass, Michael, et al. “A Massively Parallel Algorithm for the Approximate Calculation of Inverse P-Th Roots of Large Sparse Matrices.” <i>Proc. Platform for Advanced Scientific Computing (PASC) Conference</i>, ACM, 2018, doi:<a href=\"https://doi.org/10.1145/3218176.3218231\">10.1145/3218176.3218231</a>.","apa":"Lass, M., Mohr, S., Wiebeler, H., Kühne, T., &#38; Plessl, C. (2018). A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. <i>Proc. Platform for Advanced Scientific Computing (PASC) Conference</i>. Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland. <a href=\"https://doi.org/10.1145/3218176.3218231\">https://doi.org/10.1145/3218176.3218231</a>"},"place":"New York, NY, USA"},{"has_accepted_license":"1","year":"2016","citation":{"chicago":"Kühne, Thomas, Heiko Hamann, Svetlana Arifulina, and Gregor Engels. “Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application.” In <i>Proceedings of the 19th European Conference on Genetic Programming (EuroGP 2016)</i>, 278--293. LNCS 9594, 2016. <a href=\"https://doi.org/10.1007/978-3-319-30668-1_18\">https://doi.org/10.1007/978-3-319-30668-1_18</a>.","ieee":"T. Kühne, H. Hamann, S. Arifulina, and G. Engels, “Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application,” in <i>Proceedings of the 19th European Conference on Genetic Programming (EuroGP 2016)</i>, 2016, pp. 278--293.","ama":"Kühne T, Hamann H, Arifulina S, Engels G. Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application. In: <i>Proceedings of the 19th European Conference on Genetic Programming (EuroGP 2016)</i>. LNCS 9594. ; 2016:278--293. doi:<a href=\"https://doi.org/10.1007/978-3-319-30668-1_18\">10.1007/978-3-319-30668-1_18</a>","bibtex":"@inproceedings{Kühne_Hamann_Arifulina_Engels_2016, series={LNCS 9594}, title={Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application}, DOI={<a href=\"https://doi.org/10.1007/978-3-319-30668-1_18\">10.1007/978-3-319-30668-1_18</a>}, booktitle={Proceedings of the 19th European Conference on Genetic Programming (EuroGP 2016)}, author={Kühne, Thomas and Hamann, Heiko and Arifulina, Svetlana and Engels, Gregor}, year={2016}, pages={278--293}, collection={LNCS 9594} }","short":"T. Kühne, H. Hamann, S. Arifulina, G. Engels, in: Proceedings of the 19th European Conference on Genetic Programming (EuroGP 2016), 2016, pp. 278--293.","mla":"Kühne, Thomas, et al. “Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application.” <i>Proceedings of the 19th European Conference on Genetic Programming (EuroGP 2016)</i>, 2016, pp. 278--293, doi:<a href=\"https://doi.org/10.1007/978-3-319-30668-1_18\">10.1007/978-3-319-30668-1_18</a>.","apa":"Kühne, T., Hamann, H., Arifulina, S., &#38; Engels, G. (2016). Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application. In <i>Proceedings of the 19th European Conference on Genetic Programming (EuroGP 2016)</i> (pp. 278--293). <a href=\"https://doi.org/10.1007/978-3-319-30668-1_18\">https://doi.org/10.1007/978-3-319-30668-1_18</a>"},"page":"278--293","date_updated":"2022-01-06T06:52:58Z","date_created":"2017-10-17T12:41:25Z","author":[{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"},{"first_name":"Heiko","full_name":"Hamann, Heiko","last_name":"Hamann"},{"full_name":"Arifulina, Svetlana","last_name":"Arifulina","first_name":"Svetlana"},{"first_name":"Gregor","id":"107","full_name":"Engels, Gregor","last_name":"Engels"}],"title":"Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application","doi":"10.1007/978-3-319-30668-1_18","type":"conference","publication":"Proceedings of the 19th European Conference on Genetic Programming (EuroGP 2016)","abstract":[{"text":"We apply methods of genetic programming to a general problem from software engineering, namely example-based generation of specifications. In particular, we focus on model transformation by example. The definition and implementation of model transformations is a task frequently carried out by domain experts, hence, a (semi-)automatic approach is desirable. This application is challenging because the underlying search space has rich semantics, is high-dimensional, and unstructured. Hence, a computationally brute-force approach would be unscalable and potentially infeasible. To address that problem, we develop a sophisticated approach of designing complex mutation operators. We define ‘patterns’ for constructing mutation operators and report a successful case study. Furthermore, the code of the evolved model transformation is required to have high maintainability and extensibility, that is, the code should be easily readable by domain experts. We report an evaluation of this approach in a software engineering case study.","lang":"eng"}],"file":[{"file_id":"1540","access_level":"closed","file_name":"169-kuehne.pdf","file_size":2069427,"creator":"florida","date_created":"2018-03-21T12:41:08Z","date_updated":"2018-03-21T12:41:08Z","relation":"main_file","success":1,"content_type":"application/pdf"}],"status":"public","project":[{"name":"SFB 901","_id":"1"},{"_id":"9","name":"SFB 901 - Subprojekt B1"},{"name":"SFB 901 - Project Area B","_id":"3"}],"_id":"169","user_id":"57458","series_title":"LNCS 9594","department":[{"_id":"66"},{"_id":"238"},{"_id":"63"}],"ddc":["040"],"file_date_updated":"2018-03-21T12:41:08Z","language":[{"iso":"eng"}]},{"date_created":"2020-01-30T13:10:14Z","author":[{"full_name":"Ghorbani, Elaheh","last_name":"Ghorbani","first_name":"Elaheh"},{"first_name":"Janos","full_name":"Kiss, Janos","last_name":"Kiss"},{"first_name":"Hossein","last_name":"Mirhosseini","orcid":"https://orcid.org/0000-0001-6179-1545","full_name":"Mirhosseini, Hossein","id":"71051"},{"last_name":"Schmidt","full_name":"Schmidt, Markus","first_name":"Markus"},{"last_name":"Windeln","full_name":"Windeln, Johannes","first_name":"Johannes"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"},{"first_name":"Claudia","full_name":"Felser, Claudia","last_name":"Felser"}],"date_updated":"2022-01-06T06:52:32Z","doi":"10.1021/acs.jpcc.5b11022","title":"Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations","publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","page":"2064-2069","citation":{"chicago":"Ghorbani, Elaheh, Janos Kiss, Hossein Mirhosseini, Markus Schmidt, Johannes Windeln, Thomas Kühne, and Claudia Felser. “Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations.” <i>The Journal of Physical Chemistry C</i>, 2016, 2064–69. <a href=\"https://doi.org/10.1021/acs.jpcc.5b11022\">https://doi.org/10.1021/acs.jpcc.5b11022</a>.","ieee":"E. Ghorbani <i>et al.</i>, “Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations,” <i>The Journal of Physical Chemistry C</i>, pp. 2064–2069, 2016.","ama":"Ghorbani E, Kiss J, Mirhosseini H, et al. Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations. <i>The Journal of Physical Chemistry C</i>. 2016:2064-2069. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.5b11022\">10.1021/acs.jpcc.5b11022</a>","apa":"Ghorbani, E., Kiss, J., Mirhosseini, H., Schmidt, M., Windeln, J., Kühne, T., &#38; Felser, C. (2016). Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations. <i>The Journal of Physical Chemistry C</i>, 2064–2069. <a href=\"https://doi.org/10.1021/acs.jpcc.5b11022\">https://doi.org/10.1021/acs.jpcc.5b11022</a>","mla":"Ghorbani, Elaheh, et al. “Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations.” <i>The Journal of Physical Chemistry C</i>, 2016, pp. 2064–69, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.5b11022\">10.1021/acs.jpcc.5b11022</a>.","short":"E. Ghorbani, J. Kiss, H. Mirhosseini, M. Schmidt, J. Windeln, T. Kühne, C. 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D., &#38; Khaliullin, R. Z. (2013). Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water. <i>Nature Commun.</i>, <i>4</i>, Article 1450.","mla":"Kühne, Thomas D., and Rustam Z. Khaliullin. “Electronic Signature of the Instantaneous Asymmetry in the First Coordination Shell of Liquid Water.” <i>Nature Commun.</i>, vol. 4, 1450, 2013.","short":"T.D. Kühne, R.Z. Khaliullin, Nature Commun. 4 (2013).","bibtex":"@article{Kühne_Khaliullin_2013, title={Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water}, volume={4}, number={1450}, journal={Nature Commun.}, author={Kühne, Thomas D. and Khaliullin, Rustam Z.}, year={2013} }","ama":"Kühne TD, Khaliullin RZ. Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water. <i>Nature Commun</i>. 2013;4.","chicago":"Kühne, Thomas D., and Rustam Z. 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