Half-Heusler Compounds as a New Class of Three-Dimensional Topological Insulators

Journal Article · Fri Jan 01 00:00:00 EST 2010 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.105.096404· OSTI ID:988222

Xiao, Di ^[1]; Yao, yugui ^[2]; Feng, wanxiang ^[2]; Wen, Jun ^[3]; Zhu, Wenguang ^[1]; Chen, Xingqiu ^[1]; Stocks, George Malcolm ^[1]; Zhang, Zhenyu ^[1]

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1. ORNL
2. Chinese Academy of Sciences
3. University of Texas, Austin

Using rst-principles calculations within density functional theory, we explore the feasibility of converting ternary half-Heusler compounds into a new class of three-dimensional topological insu- lators (3DTI). We demonstrate that the electronic structure of unstrained LaPtBi as a prototype system exhibits distinct band-inversion feature. The 3DTI phase is realized by applying a uni- axial strain along the [001] direction, which opens a bandgap while preserving the inverted band order. A denitive proof of the strained LaPtBi as a 3DTI is provided by directly calculating the topological Z2 invariants in systems without inversion symmetry. We discuss the implications of the present study to other half-Heusler compounds as 3DTI, which, together with the magnetic and superconducting properties of these materials, may provide a rich platform for novel quantum phenomena.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 988222
• Journal Information: Physical Review Letters, Vol. 105, Issue 9; ISSN 0031-9007
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ELECTRONIC STRUCTURE
FUNCTIONALS
STRAINS
SYMMETRY