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

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


Muhamad Hamad Abdullah1, Matin. Sedighi1, Mazin Sherzad Othman1, Behroz Mahmodi1

1 Department of General Science, Faculty of Education, Soran University, Soran-Erbil, Iraq
Email: matin.sedighi@soran.edu.iq






Article info


Original: 10 May  2015 
Revised: 17 June 2015
Accepted: 25 June 2015
Published online:
20 Dec. 2015


Key Words:
DFT, 
Band structure, electronic properties, structural properties,
effective mass




Abstract
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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Kewan Omer,
Dec 22, 2015, 3:13 PM