Gordon, L.Janotti, AndersonVan de Walle, Chris G.2016-06-222016-06-22Copyright2015-07-20Gordon, L., A. Janotti, and C. G. Van de Walle. "Defects as qubits in 3 C− and 4 H− SiC." Physical Review B 92.4 (2015): 045208.2469-9950 ; e- 2469-9969http://udspace.udel.edu/handle/19716/17811Publisher's PDFWe employ hybrid density functional calculations to search for defects in different polytypes of SiC that may serve as qubits for quantum computing. We explore the divacancy in 4H- and 3C-SiC, consisting of a carbon vacancy adjacent to a silicon vacancy, and the nitrogen-vacancy (NV) center in 3C-SiC, in which the substitutional NC sits next to a Si vacancy (NC-VSi). The calculated excitation and emission energies of the divacancy in 4H-SiC are in excellent agreement with experimental data, and aid in identifying the four unique configurations of the divacancy with the four distinct zero-phonon lines observed experimentally. For 3C-SiC, we identify the paramagnetic defect that was recently shown to maintain a coherent quantum state up to room temperature as the spin-1 neutral divacancy. Finally, we show that the (NC-VSi)− center in 3C-SiC is highly promising for quantum information science, and we provide guidance for identifying this defect.en-USArticle is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.Article10.1103/PhysRevB.92.045208