Structural phase transition, electronic structure and optical properties of half Heusler alloys LiBeZ (Z = As, Sb)

Journal Article · Mon May 23 00:00:00 EDT 2016 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4947622· OSTI ID:22606237

Amudhavalli, A.

Ab initio calculations are performed to investigate the structural stability, electronic structure, mechanical properties and optical properties of half Heusler alloys (LiBeAs and LiBeSb) for three different phases of zinc blende crystal structure. Among the considered phases, α- phase is found to be the most stable phase for these alloys at normal pressure. A pressure induced structural phase transition from α-phase to β- phase is observed for LiBeAs. The electronic structure reveals that these alloys are semiconductors. The optical properties confirm that these alloys are semiconductor in nature.

• OSTI ID: 22606237
• Journal Information: AIP Conference Proceedings, Vol. 1731, Issue 1; Conference: DAE solid state physics symposium 2015, Uttar Pradesh (India), 21-25 Dec 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ANTIMONY COMPOUNDS
ARSENIC COMPOUNDS
BERYLLIUM COMPOUNDS
CRYSTAL STRUCTURE
CRYSTAL-PHASE TRANSFORMATIONS
CRYSTALS
ELECTRONIC STRUCTURE
HEUSLER ALLOYS
LITHIUM COMPOUNDS
MECHANICAL PROPERTIES
OPTICAL PROPERTIES
PHASE TRANSFORMATIONS
SEMICONDUCTOR MATERIALS
STABILITY
TERNARY ALLOY SYSTEMS
ZINC
ZINC SULFIDES