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Title: CuAlTe{sub 2} under high temperature: An ab initio approach

The structural properties of the ternary CuAlTe{sub 2} semiconductor are investigated using the full-potential linearized augmented plane wave plus local orbital (FP−LAPW+lo) method within the local density approximation in the frame of the density functional theory. Our calculated results for structural properties are in excellent agreement with experimental values in comparison to the previous theoretical results. Through the quasi - harmonic Debye model, we have obtained successfully the thermodynamic properties in the pressure range from 0 to 50 GPa and the temperature range from 0 to 1100 K.
Authors:
; ; ;  [1]
  1. School of Studies in Physics, Jiwaji University, Gwalior-474011 (India)
Publication Date:
OSTI Identifier:
22269299
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1591; Journal Issue: 1; Conference: 58. DAE solid state physics symposium 2013, Patiala, Punjab (India), 17-21 Dec 2013; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; APPROXIMATIONS; DENSITY; DENSITY FUNCTIONAL METHOD; SEMICONDUCTOR MATERIALS; TEMPERATURE RANGE 0400-1000 K; THERMODYNAMIC PROPERTIES; WAVE PROPAGATION