[{"date_updated":"2025-12-05T13:13:04Z","date_created":"2019-10-09T09:02:12Z","author":[{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"first_name":"Th.","last_name":"Frauenheim","full_name":"Frauenheim, Th."},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"}],"volume":80,"title":"Rare-earth defect pairs in GaN: LDA+U calculations","doi":"10.1103/physrevb.80.104120","publication_status":"published","publication_identifier":{"issn":["1098-0121","1550-235X"]},"issue":"10","year":"2009","citation":{"short":"S. Sanna, W.G. Schmidt, Th. Frauenheim, U. Gerstmann, Physical Review B 80 (2009).","bibtex":"@article{Sanna_Schmidt_Frauenheim_Gerstmann_2009, title={Rare-earth defect pairs in GaN: LDA+U calculations}, volume={80}, DOI={10.1103/physrevb.80.104120}, number={10}, journal={Physical Review B}, author={Sanna, Simone and Schmidt, Wolf Gero and Frauenheim, Th. and Gerstmann, Uwe}, year={2009} }","mla":"Sanna, Simone, et al. “Rare-Earth Defect Pairs in GaN: LDA+U Calculations.” Physical Review B, vol. 80, no. 10, 2009, doi:10.1103/physrevb.80.104120.","apa":"Sanna, S., Schmidt, W. G., Frauenheim, Th., & Gerstmann, U. (2009). Rare-earth defect pairs in GaN: LDA+U calculations. Physical Review B, 80(10). https://doi.org/10.1103/physrevb.80.104120","ama":"Sanna S, Schmidt WG, Frauenheim Th, Gerstmann U. Rare-earth defect pairs in GaN: LDA+U calculations. Physical Review B. 2009;80(10). doi:10.1103/physrevb.80.104120","ieee":"S. Sanna, W. G. Schmidt, Th. Frauenheim, and U. Gerstmann, “Rare-earth defect pairs in GaN: LDA+U calculations,” Physical Review B, vol. 80, no. 10, 2009, doi: 10.1103/physrevb.80.104120.","chicago":"Sanna, Simone, Wolf Gero Schmidt, Th. Frauenheim, and Uwe Gerstmann. “Rare-Earth Defect Pairs in GaN: LDA+U Calculations.” Physical Review B 80, no. 10 (2009). https://doi.org/10.1103/physrevb.80.104120."},"intvolume":" 80","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13657","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"language":[{"iso":"eng"}],"type":"journal_article","publication":"Physical Review B","status":"public"},{"intvolume":" 21","citation":{"ieee":"P. Giannozzi et al., “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” Journal of Physics: Condensed Matter, vol. 21, no. 39, Art. no. 395502, 2009, doi: 10.1088/0953-8984/21/39/395502.","chicago":"Giannozzi, Paolo, Stefano Baroni, Nicola Bonini, Matteo Calandra, Roberto Car, Carlo Cavazzoni, Davide Ceresoli, et al. “QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials.” Journal of Physics: Condensed Matter 21, no. 39 (2009). https://doi.org/10.1088/0953-8984/21/39/395502.","ama":"Giannozzi P, Baroni S, Bonini N, et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of Physics: Condensed Matter. 2009;21(39). doi:10.1088/0953-8984/21/39/395502","apa":"Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G. L., Cococcioni, M., Dabo, I., Dal Corso, A., de Gironcoli, S., Fabris, S., Fratesi, G., Gebauer, R., Gerstmann, U., Gougoussis, C., Kokalj, A., Lazzeri, M., … Wentzcovitch, R. M. (2009). QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of Physics: Condensed Matter, 21(39), Article 395502. https://doi.org/10.1088/0953-8984/21/39/395502","short":"P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, R.M. Wentzcovitch, Journal of Physics: Condensed Matter 21 (2009).","bibtex":"@article{Giannozzi_Baroni_Bonini_Calandra_Car_Cavazzoni_Ceresoli_Chiarotti_Cococcioni_Dabo_et al._2009, title={QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials}, volume={21}, DOI={10.1088/0953-8984/21/39/395502}, number={39395502}, journal={Journal of Physics: Condensed Matter}, author={Giannozzi, Paolo and Baroni, Stefano and Bonini, Nicola and Calandra, Matteo and Car, Roberto and Cavazzoni, Carlo and Ceresoli, Davide and Chiarotti, Guido L and Cococcioni, Matteo and Dabo, Ismaila and et al.}, year={2009} }","mla":"Giannozzi, Paolo, et al. “QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials.” Journal of Physics: Condensed Matter, vol. 21, no. 39, 395502, 2009, doi:10.1088/0953-8984/21/39/395502."},"year":"2009","issue":"39","publication_identifier":{"issn":["0953-8984","1361-648X"]},"publication_status":"published","doi":"10.1088/0953-8984/21/39/395502","title":"QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials","volume":21,"author":[{"first_name":"Paolo","last_name":"Giannozzi","full_name":"Giannozzi, Paolo"},{"last_name":"Baroni","full_name":"Baroni, Stefano","first_name":"Stefano"},{"first_name":"Nicola","last_name":"Bonini","full_name":"Bonini, Nicola"},{"full_name":"Calandra, Matteo","last_name":"Calandra","first_name":"Matteo"},{"first_name":"Roberto","full_name":"Car, Roberto","last_name":"Car"},{"first_name":"Carlo","full_name":"Cavazzoni, Carlo","last_name":"Cavazzoni"},{"last_name":"Ceresoli","full_name":"Ceresoli, Davide","first_name":"Davide"},{"last_name":"Chiarotti","full_name":"Chiarotti, Guido L","first_name":"Guido L"},{"last_name":"Cococcioni","full_name":"Cococcioni, Matteo","first_name":"Matteo"},{"last_name":"Dabo","full_name":"Dabo, Ismaila","first_name":"Ismaila"},{"last_name":"Dal Corso","full_name":"Dal Corso, Andrea","first_name":"Andrea"},{"full_name":"de Gironcoli, Stefano","last_name":"de Gironcoli","first_name":"Stefano"},{"first_name":"Stefano","last_name":"Fabris","full_name":"Fabris, Stefano"},{"first_name":"Guido","full_name":"Fratesi, Guido","last_name":"Fratesi"},{"full_name":"Gebauer, Ralph","last_name":"Gebauer","first_name":"Ralph"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"full_name":"Gougoussis, Christos","last_name":"Gougoussis","first_name":"Christos"},{"last_name":"Kokalj","full_name":"Kokalj, Anton","first_name":"Anton"},{"last_name":"Lazzeri","full_name":"Lazzeri, Michele","first_name":"Michele"},{"first_name":"Layla","last_name":"Martin-Samos","full_name":"Martin-Samos, Layla"},{"full_name":"Marzari, Nicola","last_name":"Marzari","first_name":"Nicola"},{"first_name":"Francesco","full_name":"Mauri, Francesco","last_name":"Mauri"},{"full_name":"Mazzarello, Riccardo","last_name":"Mazzarello","first_name":"Riccardo"},{"first_name":"Stefano","full_name":"Paolini, Stefano","last_name":"Paolini"},{"first_name":"Alfredo","full_name":"Pasquarello, Alfredo","last_name":"Pasquarello"},{"last_name":"Paulatto","full_name":"Paulatto, Lorenzo","first_name":"Lorenzo"},{"first_name":"Carlo","last_name":"Sbraccia","full_name":"Sbraccia, Carlo"},{"full_name":"Scandolo, Sandro","last_name":"Scandolo","first_name":"Sandro"},{"last_name":"Sclauzero","full_name":"Sclauzero, Gabriele","first_name":"Gabriele"},{"full_name":"Seitsonen, Ari P","last_name":"Seitsonen","first_name":"Ari P"},{"last_name":"Smogunov","full_name":"Smogunov, Alexander","first_name":"Alexander"},{"first_name":"Paolo","last_name":"Umari","full_name":"Umari, Paolo"},{"first_name":"Renata M","last_name":"Wentzcovitch","full_name":"Wentzcovitch, Renata M"}],"date_created":"2019-10-11T10:42:39Z","date_updated":"2025-12-16T07:42:40Z","status":"public","publication":"Journal of Physics: Condensed Matter","type":"journal_article","funded_apc":"1","language":[{"iso":"eng"}],"article_number":"395502","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","_id":"13802","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}]},{"publication_status":"published","publication_identifier":{"issn":["1662-9752"]},"citation":{"ieee":"D. V. Savchenko et al., “Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC,” Materials Science Forum, vol. 615–617, pp. 343–346, 2009, doi: 10.4028/www.scientific.net/msf.615-617.343.","chicago":"Savchenko, D.V., Andreas Pöppl, Ekaterina N. Kalabukhova, Siegmund Greulich-Weber, Eva Rauls, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC.” Materials Science Forum 615–617 (2009): 343–46. https://doi.org/10.4028/www.scientific.net/msf.615-617.343.","ama":"Savchenko DV, Pöppl A, Kalabukhova EN, et al. Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC. Materials Science Forum. 2009;615-617:343-346. doi:10.4028/www.scientific.net/msf.615-617.343","short":"D.V. Savchenko, A. Pöppl, E.N. Kalabukhova, S. Greulich-Weber, E. Rauls, W.G. Schmidt, U. Gerstmann, Materials Science Forum 615–617 (2009) 343–346.","bibtex":"@article{Savchenko_Pöppl_Kalabukhova_Greulich-Weber_Rauls_Schmidt_Gerstmann_2009, title={Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC}, volume={615–617}, DOI={10.4028/www.scientific.net/msf.615-617.343}, journal={Materials Science Forum}, author={Savchenko, D.V. and Pöppl, Andreas and Kalabukhova, Ekaterina N. and Greulich-Weber, Siegmund and Rauls, Eva and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2009}, pages={343–346} }","mla":"Savchenko, D. V., et al. “Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC.” Materials Science Forum, vol. 615–617, 2009, pp. 343–46, doi:10.4028/www.scientific.net/msf.615-617.343.","apa":"Savchenko, D. V., Pöppl, A., Kalabukhova, E. N., Greulich-Weber, S., Rauls, E., Schmidt, W. G., & Gerstmann, U. (2009). Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC. Materials Science Forum, 615–617, 343–346. https://doi.org/10.4028/www.scientific.net/msf.615-617.343"},"page":"343-346","year":"2009","date_created":"2019-10-15T07:58:04Z","author":[{"full_name":"Savchenko, D.V.","last_name":"Savchenko","first_name":"D.V."},{"full_name":"Pöppl, Andreas","last_name":"Pöppl","first_name":"Andreas"},{"first_name":"Ekaterina N.","last_name":"Kalabukhova","full_name":"Kalabukhova, Ekaterina N."},{"first_name":"Siegmund","last_name":"Greulich-Weber","full_name":"Greulich-Weber, Siegmund"},{"last_name":"Rauls","full_name":"Rauls, Eva","first_name":"Eva"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"}],"volume":"615-617","date_updated":"2025-12-16T07:42:04Z","doi":"10.4028/www.scientific.net/msf.615-617.343","title":"Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC","type":"journal_article","publication":"Materials Science Forum","status":"public","abstract":[{"text":"EPR and ESE in nitrogen doped 4H- and 6H-SiC show besides the well known triplet lines of 14N on quasi-cubic (Nc,k) and hexagonal (Nc,h) sites additional lines (Nx) of comparatively low intensity providing half the hf splitting of Nc,k. Frequently re-interpreted as spin-forbid¬den lines, arising from Nc,k pairs and triads or resulting from hopping conductivity, only re¬cent¬ly the theoretical calculation of the corresponding g-tensors lead to a tentative model of distant NC donor pairs on inequivalent lattice sites which are coupled to S = 1 assuming a fine-struc¬ture splitting too small to be observed in the EPR and ESE experiments. In this work, we pre¬sent ESE nutation measurements confirming S = 1 for the Nx center. Analysing the nutation frequencies in comparison with that of the Nc,k (S = 1/2) spectrum as well as the line width of ESE and EPR spectra we obtain a rough estimate between 5104 cm-1 and 50104 cm-1 for the fine-structure splitting demonstrating efficient spin-coupling between nitrogen donors in 4H-SiC.","lang":"eng"}],"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"}],"_id":"13844","funded_apc":"1","language":[{"iso":"eng"}]}]