<i>Ab initio</i> calculation of the structural, mechanical and thermodynamic properties of Beryllium Sulphide (BeS)

<i>Ab initio</i> calculation of the structural, mechanical and thermodynamic properties of Beryllium Sulphide (BeS)

An ab initio plane-wave Pseudopotential calculations using the density functional theory (DFT) implementing the generalised gradient approximation (GGA) to study the structural, elastic constants, phonon dispersion curves, density of state and thermal properties of BeS. Also we calculated the shear...

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Bibliographic Details
Main Authors: B.E. Iyorzor, M.I. Babalola, E.E. Aigbekaen
Format: Article
Language:English
Published: Joint Coordination Centre of the World Bank assisted National Agricultural Research Programme (NARP) 2018-02-01
Series:Journal of Applied Sciences and Environmental Management
Subjects:
Poisson’s ratio
Plane-Wave Pseudopotential
Quasi-Harmonic Approximation
Lattice Parameter
Online Access:https://www.ajol.info/index.php/jasem/article/view/166298

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