Journal
PHYSICAL REVIEW B
Volume 82, Issue 23, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.235121
Keywords
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Funding
- NSF of China [10674163, 10974231]
- MOST of China [2007CB925000]
- Welch Foundation [F-1255]
- DOE, Division of Materials Science and Engineering [DE-FG02-02ER45958]
- Supercomputing Center of Chinese Academy of Sciences (SCCAS)
- Texas Advanced Computing Center (TACC)
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We systematically investigate the topological band structures of half-Heusler compounds using first-principles calculations. The modified Becke-Johnson exchange potential together with local-density approximation for the correlation potential (MBJLDA) has been used here to obtain accurate band inversion strength and band order. Our results show that a large number of half-Heusler compounds are candidates for three-dimensional topological insulators. The difference between band structures obtained using the LDA and MBJLDA potential is also discussed.
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