--- _id: '13657' author: - first_name: Simone full_name: Sanna, Simone last_name: Sanna - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Th. full_name: Frauenheim, Th. last_name: Frauenheim - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X citation: 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' 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' 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} }' 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.' 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.' 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.' short: S. Sanna, W.G. Schmidt, Th. Frauenheim, U. Gerstmann, Physical Review B 80 (2009). date_created: 2019-10-09T09:02:12Z date_updated: 2025-12-05T13:13:04Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '790' - _id: '35' - _id: '230' - _id: '27' doi: 10.1103/physrevb.80.104120 intvolume: ' 80' issue: '10' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Physical Review B publication_identifier: issn: - 1098-0121 - 1550-235X publication_status: published status: public title: 'Rare-earth defect pairs in GaN: LDA+U calculations' type: journal_article user_id: '16199' volume: 80 year: '2009' ... --- _id: '13802' article_number: '395502' author: - first_name: Paolo full_name: Giannozzi, Paolo last_name: Giannozzi - first_name: Stefano full_name: Baroni, Stefano last_name: Baroni - first_name: Nicola full_name: Bonini, Nicola last_name: Bonini - first_name: Matteo full_name: Calandra, Matteo last_name: Calandra - first_name: Roberto full_name: Car, Roberto last_name: Car - first_name: Carlo full_name: Cavazzoni, Carlo last_name: Cavazzoni - first_name: Davide full_name: Ceresoli, Davide last_name: Ceresoli - first_name: Guido L full_name: Chiarotti, Guido L last_name: Chiarotti - first_name: Matteo full_name: Cococcioni, Matteo last_name: Cococcioni - first_name: Ismaila full_name: Dabo, Ismaila last_name: Dabo - first_name: Andrea full_name: Dal Corso, Andrea last_name: Dal Corso - first_name: Stefano full_name: de Gironcoli, Stefano last_name: de Gironcoli - first_name: Stefano full_name: Fabris, Stefano last_name: Fabris - first_name: Guido full_name: Fratesi, Guido last_name: Fratesi - first_name: Ralph full_name: Gebauer, Ralph last_name: Gebauer - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Christos full_name: Gougoussis, Christos last_name: Gougoussis - first_name: Anton full_name: Kokalj, Anton last_name: Kokalj - first_name: Michele full_name: Lazzeri, Michele last_name: Lazzeri - first_name: Layla full_name: Martin-Samos, Layla last_name: Martin-Samos - first_name: Nicola full_name: Marzari, Nicola last_name: Marzari - first_name: Francesco full_name: Mauri, Francesco last_name: Mauri - first_name: Riccardo full_name: Mazzarello, Riccardo last_name: Mazzarello - first_name: Stefano full_name: Paolini, Stefano last_name: Paolini - first_name: Alfredo full_name: Pasquarello, Alfredo last_name: Pasquarello - first_name: Lorenzo full_name: Paulatto, Lorenzo last_name: Paulatto - first_name: Carlo full_name: Sbraccia, Carlo last_name: Sbraccia - first_name: Sandro full_name: Scandolo, Sandro last_name: Scandolo - first_name: Gabriele full_name: Sclauzero, Gabriele last_name: Sclauzero - first_name: Ari P full_name: Seitsonen, Ari P last_name: Seitsonen - first_name: Alexander full_name: Smogunov, Alexander last_name: Smogunov - first_name: Paolo full_name: Umari, Paolo last_name: Umari - first_name: Renata M full_name: Wentzcovitch, Renata M last_name: Wentzcovitch citation: 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' 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} }' 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.' 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.' 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.' 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).' date_created: 2019-10-11T10:42:39Z date_updated: 2025-12-16T07:42:40Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '790' - _id: '35' - _id: '27' doi: 10.1088/0953-8984/21/39/395502 funded_apc: '1' intvolume: ' 21' issue: '39' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: 'Journal of Physics: Condensed Matter' publication_identifier: issn: - 0953-8984 - 1361-648X publication_status: published status: public title: 'QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials' type: journal_article user_id: '16199' volume: 21 year: '2009' ... --- _id: '13844' abstract: - lang: eng 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. author: - first_name: D.V. full_name: Savchenko, D.V. last_name: Savchenko - first_name: Andreas full_name: Pöppl, Andreas last_name: Pöppl - first_name: Ekaterina N. full_name: Kalabukhova, Ekaterina N. last_name: Kalabukhova - first_name: Siegmund full_name: Greulich-Weber, Siegmund last_name: Greulich-Weber - first_name: Eva full_name: Rauls, Eva last_name: Rauls - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X citation: 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 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 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} }' 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.' 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.' 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. 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. date_created: 2019-10-15T07:58:04Z date_updated: 2025-12-16T07:42:04Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '790' - _id: '35' - _id: '230' doi: 10.4028/www.scientific.net/msf.615-617.343 funded_apc: '1' language: - iso: eng page: 343-346 publication: Materials Science Forum publication_identifier: issn: - 1662-9752 publication_status: published status: public title: Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC type: journal_article user_id: '16199' volume: 615-617 year: '2009' ...