skip to main content

Title: First principles electronic band structure and phonon dispersion curves for zinc blend beryllium chalcogenide

A detailed theoretical study of structural, electronic and Vibrational properties of BeX compound is presented by performing ab-initio calculations based on density-functional theory using the Espresso package. The calculated value of lattice constant and bulk modulus are compared with the available experimental and other theoretical data and agree reasonably well. BeX (X = S,Se,Te) compounds in the ZB phase are indirect wide band gap semiconductors with an ionic contribution. The phonon dispersion curves are represented which shows that these compounds are dynamically stable in ZB phase.
Authors:
; ;  [1]
  1. Department of Physics, Maharaja Krishnakumasinhji Bhavnagar University, Bhavnagar-364001 (India)
Publication Date:
OSTI Identifier:
22269240
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; BERYLLIUM; DENSITY FUNCTIONAL METHOD; DISPERSIONS; LATTICE PARAMETERS; SEMICONDUCTOR MATERIALS; THEORETICAL DATA; ZINC