First principle structural and electronic properties of Sr3Sb2 compound of the cubic Phase

Volume 17 , Issue 4 , December 2015 , Pages 2019-226

Authors

¹ Department of General Science, Faculty of Education, Soran University,

² Department of General Science, Faculty of Education, Soran University

The structural and electronic properties of Sr3Sb2 at ambient and under hydrostatic

pressure have been calculated using the full potential linear augmented plane wave

(FP-LAPW) method. We calculated lattice constant, bulk modulus, the derivative of

bulk modulus, cohesive energy, energy, band gap and density of state by using GGA96

method for exchange-correlation. Also, for calculating band structure we used GGA96

and EV-GGA on ambient and under hydrostatic pressure. The magnitude of the gap by

GGA96 method is 1.51eV and by EV-GGA is 2.28eV. By fitting the data around the

conduction band minimum and the valence band maximum, we find the effective mass

of electron and hole of this compound

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