Ferroelectric instability and topological crystalline insulating nature in PbPo
SCIE
SCOPUS
- Title
- Ferroelectric instability and topological crystalline insulating nature in PbPo
- Authors
- Kang, CJ; Min, BI
- Date Issued
- 2016-01-13
- Publisher
- AMER PHYSICAL SOC
- Abstract
- We have investigated the lattice instability and the topological property of the electronic structure in PbPo in comparison with other IV-VI semiconductors, SnTe and PbTe. In the conventional exchange-correlation schemes of the density functional theory, the fcc structure of PbPo tends to be unstable in the presence of spin-orbit coupling (SOC) under [111] distortion so as to have a ferroelectric instability. This feature is revealed in the calculated phonon dispersion of PbPo by the phonon softening instability at k = Gamma. But, in the modified Becke-Johnson (mBJ) potential scheme, we have shown that the tendency for SOC-driven ferroelectric instability is suppressed, and the fcc structure becomes stabilized. We have demonstrated that PbPo is a semiconductor having a band inversion at k = L, which leads to a topological crystalline insulator (TCI) phase of PbPo, and the TCI and the ferroelectric states coexist for moderate [111] distortions.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/36135
- DOI
- 10.1103/PHYSREVB.93.041104
- ISSN
- 2469-9950
- Article Type
- Article
- Citation
- PHYSICAL REVIEW B, vol. 93, no. 4, page. 41104 - 41104, 2016-01-13
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