SrS, SrSe and SrTe’s MORPHOLOGICAL AND ELECTRONIC PROPERTIES UNDER PRESSURE

Author (s) : B.Kumar, Dr.M.Meenachi , A.Nilufer, S.Sohila

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Abstract :
Using the tight binding linear muffin-tin orbital approach, the electronic band structure and total energy of SrX (X=S, Se, Te) in the NaCl-type and CsCl-type structures were investigated. Lattice constant and bulk modulus, two estimated ground state parameters, accord with experimental values. The transition pressures and volumes are in good agreement with the findings of the experiment. Calculations were made on the energy gap under ambient circumstances. Also estimated are the metallization pressures and volumes.

Keywords : tight binding , orbital approach, electronic band structure, bulk modulus, energy gap, metallization pressures.

Conference Date : 30/08/2019

Pages : 254

Paper ID : 19245