期刊
NEW JOURNAL OF PHYSICS
卷 20, 期 -, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/1367-2630/aaa752
关键词
point defects; zero-phonon line; hyperfine field; DFT; convergence; SiC
资金
- Swedish Government Strategic Research Areas in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009-00971]
- Swedish e-Science Centre (SeRC)
- Centre in Nano science and Nanotechnology (CeNano)
- Knut&Alice Wallenberg Foundation New States of Matter (COTXS)
- Swedish Research Council (VR) [2015-04391, 2016-04810, 2016-04068]
- Linkoping University [LiU-2015-00017-60]
- Swedish National Infrastructure for Computing Grants [SNIC 001/12-275, SNIC 2013/1-331, SNIC 2016/1-528]
- Ministry of Education and Science of the Russian Federation [14.Y26.31.0005, K2-2017-080]
- US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
- National Research Development and Innovation Office of Hungary within the Quantum Technology National Excellence Program [2017-1.2.1-NKP-2017-00001]
Study and design of magneto-optically active single point defects in semiconductors are rapidly growing fields due to their potential in quantum bit (qubit) and single photon emitter applications. Detailed understanding of the properties of candidate defects is essential for these applications, and requires the identification of the defects microscopic configuration and electronic structure. In multicomponent semiconductors point defects often exhibit several non-equivalent configurations of similar but different characteristics. The most relevant example of such point defect is the divacancy in silicon carbide, where some of the non-equivalent configurations implement room temperature qubits. Here, we identify four different configurations of the divacancy in 4H-SiC via the comparison of experimental measurements and results of first-principle calculations. In order to accomplish this challenging task, we carry out an exhaustive numerical accuracy investigation of zero-phonon line and hyperfine coupling parameter calculations. Based on these results, we discuss the possibility of systematic quantum bit search.
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