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

Abstract

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.

Authors:
Publication Date:
OSTI Identifier:
22606237
Resource Type:
Journal Article
Journal Name:
AIP Conference Proceedings
Additional Journal Information:
Journal Volume: 1731; Journal 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); Journal ID: ISSN 0094-243X
Country of Publication:
United States
Language:
English
Subject:
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

Citation Formats

Amudhavalli, A., and Rajeswarapalanichamy, R., E-mail: rajeswarapalanichamy@gmail.com. Structural phase transition, electronic structure and optical properties of half Heusler alloys LiBeZ (Z = As, Sb). United States: N. p., 2016. Web. doi:10.1063/1.4947622.
Amudhavalli, A., & Rajeswarapalanichamy, R., E-mail: rajeswarapalanichamy@gmail.com. Structural phase transition, electronic structure and optical properties of half Heusler alloys LiBeZ (Z = As, Sb). United States. https://doi.org/10.1063/1.4947622
Amudhavalli, A., and Rajeswarapalanichamy, R., E-mail: rajeswarapalanichamy@gmail.com. 2016. "Structural phase transition, electronic structure and optical properties of half Heusler alloys LiBeZ (Z = As, Sb)". United States. https://doi.org/10.1063/1.4947622.
@article{osti_22606237,
title = {Structural phase transition, electronic structure and optical properties of half Heusler alloys LiBeZ (Z = As, Sb)},
author = {Amudhavalli, A. and Rajeswarapalanichamy, R., E-mail: rajeswarapalanichamy@gmail.com},
abstractNote = {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.},
doi = {10.1063/1.4947622},
url = {https://www.osti.gov/biblio/22606237}, journal = {AIP Conference Proceedings},
issn = {0094-243X},
number = 1,
volume = 1731,
place = {United States},
year = {Mon May 23 00:00:00 EDT 2016},
month = {Mon May 23 00:00:00 EDT 2016}
}