TY - JOUR
T1 - Band inversion mechanism in topological insulators: A guideline for materials design
AU - Zhu, Zhiyong
AU - Cheng, Yingchun
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2012/6/1
Y1 - 2012/6/1
N2 - Alteration of the topological order by band inversion is a key ingredient of a topologically nontrivial material. Using first-principles calculations for HgTe, PtScBi, and Bi2Se3, we argue that it is not accurate to ascribe the band inversion to the spin-orbit coupling. Instead, scalar relativistic effects and/or lattice distortions are found to be essential. Therefore, the search for topologically nontrivial materials should focus on band shifts due to these mechanisms rather than spin-orbit coupling. We propose an effective scheme to search for new topological insulators.
AB - Alteration of the topological order by band inversion is a key ingredient of a topologically nontrivial material. Using first-principles calculations for HgTe, PtScBi, and Bi2Se3, we argue that it is not accurate to ascribe the band inversion to the spin-orbit coupling. Instead, scalar relativistic effects and/or lattice distortions are found to be essential. Therefore, the search for topologically nontrivial materials should focus on band shifts due to these mechanisms rather than spin-orbit coupling. We propose an effective scheme to search for new topological insulators.
UR - http://hdl.handle.net/10754/315777
UR - http://link.aps.org/doi/10.1103/PhysRevB.85.235401
UR - http://www.scopus.com/inward/record.url?scp=84862210568&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.85.235401
DO - 10.1103/PhysRevB.85.235401
M3 - Article
SN - 1098-0121
VL - 85
JO - Physical Review B
JF - Physical Review B
IS - 23
ER -