{"keyword":["density functional theory","bonding","crystal orbital Hamilton population","indium nanowires","phase transition"],"language":[{"iso":"eng"}],"volume":38,"issue":"26","page":"2276-2282","year":"2017","date_created":"2019-09-16T12:39:15Z","type":"journal_article","author":[{"last_name":"Lücke","full_name":"Lücke, Andreas","first_name":"Andreas"},{"last_name":"Gerstmann","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"full_name":"Kühne, Thomas D.","last_name":"Kühne","first_name":"Thomas D."},{"full_name":"Schmidt, Wolf G.","last_name":"Schmidt","first_name":"Wolf G."}],"title":"Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition","user_id":"71692","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"abstract":[{"text":"A numerically efficient yet highly accurate implementation of the crystal orbital Hamilton population (COHP) scheme for plane-wave calculations is presented. It is based on the projector-augmented wave (PAW) formalism in combination with norm-conserving pseudopotentials and allows to extract chemical interactions between atoms from band-structure calculations even for large and complex systems. The potential of the present COHP implementation is demonstrated by an in-depth analysis of the intensively investigated metal-insulator transition in atomic-scale indium wires self-assembled on the Si(111) surface. Thereby bond formation between In atoms of adjacent zigzag chains is found to be instrumental for the phase change. © 2017 Wiley Periodicals, Inc.","lang":"eng"}],"_id":"13238","doi":"10.1002/jcc.24878","status":"public","publication_status":"published","date_updated":"2022-01-06T06:51:31Z","intvolume":"        38","citation":{"ieee":"A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition,” <i>Journal of Computational Chemistry</i>, vol. 38, no. 26, pp. 2276–2282, 2017.","bibtex":"@article{Lücke_Gerstmann_Kühne_Schmidt_2017, title={Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition}, volume={38}, DOI={<a href=\"https://doi.org/10.1002/jcc.24878\">10.1002/jcc.24878</a>}, number={26}, journal={Journal of Computational Chemistry}, author={Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf G.}, year={2017}, pages={2276–2282} }","mla":"Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) – (4 × 1) Phase Transition.” <i>Journal of Computational Chemistry</i>, vol. 38, no. 26, 2017, pp. 2276–82, doi:<a href=\"https://doi.org/10.1002/jcc.24878\">10.1002/jcc.24878</a>.","chicago":"Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf G. Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) – (4 × 1) Phase Transition.” <i>Journal of Computational Chemistry</i> 38, no. 26 (2017): 2276–82. <a href=\"https://doi.org/10.1002/jcc.24878\">https://doi.org/10.1002/jcc.24878</a>.","apa":"Lücke, A., Gerstmann, U., Kühne, T. D., &#38; Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. <i>Journal of Computational Chemistry</i>, <i>38</i>(26), 2276–2282. <a href=\"https://doi.org/10.1002/jcc.24878\">https://doi.org/10.1002/jcc.24878</a>","ama":"Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. <i>Journal of Computational Chemistry</i>. 2017;38(26):2276-2282. doi:<a href=\"https://doi.org/10.1002/jcc.24878\">10.1002/jcc.24878</a>","short":"A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 2276–2282."},"publication":"Journal of Computational Chemistry","department":[{"_id":"304"}]}