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Bulletin of Pure and Applied Sciences- Physics (Started in 1982)
eISSN: 2320-3218
pISSN: 0970-6569
Impact Factor: 5.195 (2017)
DOI: 10.5958/2320-3218
Editor-in-Chief:  Prof. Madan jee,
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Article Details

Bulletin of Pure and Applied Sciences- Physics (Started in 1982)
Year : 2019, Volume & Issue : BPAS-Physics 38D(1), JAN-JUN 2019
Page No. : 1-5, Article Type : Original Aticle
Article DOI : 10.5958/2320-3218.2019.00001.0 (Received on 18.01.2019 Accepted on 07.04.2019)

First Principles investigation of structural properties of CaX (X=S, Se, Te)

Agnibha Das Majumdar, Pavas, Neha Munjal*
Author’s Affiliation : Agnibha Das Majumdar Department of Physics, Lovely Professional University, Punjab 144411, India Pavas Department of Physics, Lovely Professional University, Punjab 144411, India Neha Munjal Department of Physics, Lovely Professional University, Punjab 144411, India

Corresponding Author : Dr. Neha Munjal, Dept. of Physics, Lovely Professional University, Jalandhar, Punjab 144411, India ,
E-Mail:-[email protected]


Abstract

In the present work, the first principle investigation of structural parameters of calcium chalcogenides in NaCl and CsCl structure using Linear Combination of Atomic Orbital (LCAO) method have been presented. In structural properties the lattice constant, bulk modulus and phase transition have been presented. Our results give the good agreement with previous theoretical and experimental data.

Keywords

Chalcogenides, NaCl, CsCl
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