--- _id: '4136' abstract: - lang: eng text: "Results of atomistic simulations aimed at understanding precipitation of the highly attractive wide band gap\r\nsemiconductor material silicon carbide in silicon are presented. The study involves a systematic investigation of\r\nintrinsic and carbon-related defects as well as defect combinations and defect migration by both, quantummechanical\r\nfirst-principles as well as empirical potential methods. Comparing formation and activation energies,\r\nground-state structures of defects and defect combinations as well as energetically favorable agglomeration of\r\ndefects are predicted. Moreover, accurate ab initio calculations unveil limitations of the analytical method based\r\non a Tersoff-like bond order potential. A work-around is proposed in order to subsequently apply the highly efficient technique on large structures not accessible by first-principles methods. The outcome of both types of simulation provides a basic microscopic understanding of defect formation and structural evolution particularly at non-equilibrium conditions strongly deviated from the ground state as commonly found in SiC growth processes. A possible precipitation mechanism, which conforms well to experimental findings and clarifies contradictory views present in the literature is outlined." article_type: original author: - first_name: F. full_name: Zirkelbach, F. last_name: Zirkelbach - first_name: B. full_name: Stritzker, B. last_name: Stritzker - first_name: K. full_name: Nordlund, K. last_name: Nordlund - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: E. full_name: Rauls, E. last_name: Rauls - first_name: Jörg K. N. full_name: Lindner, Jörg K. N. id: '20797' last_name: Lindner citation: ama: Zirkelbach F, Stritzker B, Nordlund K, Schmidt WG, Rauls E, Lindner JKN. First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon. physica status solidi (c). 2012;9(10-11):1968-1973. doi:10.1002/pssc.201200198 apa: Zirkelbach, F., Stritzker, B., Nordlund, K., Schmidt, W. G., Rauls, E., & Lindner, J. K. N. (2012). First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon. Physica Status Solidi (c), 9(10–11), 1968–1973. https://doi.org/10.1002/pssc.201200198 bibtex: '@article{Zirkelbach_Stritzker_Nordlund_Schmidt_Rauls_Lindner_2012, title={First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon}, volume={9}, DOI={10.1002/pssc.201200198}, number={10–11}, journal={physica status solidi (c)}, publisher={Wiley}, author={Zirkelbach, F. and Stritzker, B. and Nordlund, K. and Schmidt, Wolf Gero and Rauls, E. and Lindner, Jörg K. N.}, year={2012}, pages={1968–1973} }' chicago: 'Zirkelbach, F., B. Stritzker, K. Nordlund, Wolf Gero Schmidt, E. Rauls, and Jörg K. N. Lindner. “First-Principles and Empirical Potential Simulation Study of Intrinsic and Carbon-Related Defects in Silicon.” Physica Status Solidi (c) 9, no. 10–11 (2012): 1968–73. https://doi.org/10.1002/pssc.201200198.' ieee: 'F. Zirkelbach, B. Stritzker, K. Nordlund, W. G. Schmidt, E. Rauls, and J. K. N. Lindner, “First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon,” physica status solidi (c), vol. 9, no. 10–11, pp. 1968–1973, 2012, doi: 10.1002/pssc.201200198.' mla: Zirkelbach, F., et al. “First-Principles and Empirical Potential Simulation Study of Intrinsic and Carbon-Related Defects in Silicon.” Physica Status Solidi (c), vol. 9, no. 10–11, Wiley, 2012, pp. 1968–73, doi:10.1002/pssc.201200198. short: F. Zirkelbach, B. Stritzker, K. Nordlund, W.G. Schmidt, E. Rauls, J.K.N. Lindner, Physica Status Solidi (c) 9 (2012) 1968–1973. date_created: 2018-08-27T12:19:26Z date_updated: 2023-02-10T22:39:10Z ddc: - '530' department: - _id: '15' - _id: '286' - _id: '170' - _id: '295' doi: 10.1002/pssc.201200198 file: - access_level: closed content_type: application/pdf creator: hclaudia date_created: 2018-08-27T12:19:56Z date_updated: 2018-08-27T12:19:56Z file_id: '4137' file_name: First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon.pdf file_size: 283206 relation: main_file success: 1 file_date_updated: 2018-08-27T12:19:56Z has_accepted_license: '1' intvolume: ' 9' issue: 10-11 language: - iso: eng page: 1968-1973 publication: physica status solidi (c) publication_identifier: issn: - 1862-6351 publication_status: published publisher: Wiley status: public title: First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon type: journal_article user_id: '14931' volume: 9 year: '2012' ...