Abstract
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.
| Original language | English |
|---|---|
| Article number | 235121 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 82 |
| Issue number | 23 |
| DOIs | |
| Publication status | Published - 15 Dec 2010 |
| Externally published | Yes |
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Feng, W., Xiao, D., Zhang, Y., & Yao, Y. (2010). Half-Heusler topological insulators: A first-principles study with the Tran-Blaha modified Becke-Johnson density functional. Physical Review B - Condensed Matter and Materials Physics, 82(23), Article 235121. https://doi.org/10.1103/PhysRevB.82.235121