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...

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Bibliographic Details
Main Authors: Dabhi Shweta, Mankad Venu, Jha, Prafulla K
Format: Conference Proceeding
Language:English
Subjects:
BERYLLIUM
Bulk modulus
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
DENSITY FUNCTIONAL METHOD
Dispersion curve analysis
DISPERSIONS
First principles
LATTICE PARAMETERS
Mathematical analysis
SEMICONDUCTOR MATERIALS
THEORETICAL DATA
ZINC
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Summary: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.
ISSN:0094-243X
1551-7616
DOI:10.1063/1.4872868