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


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

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





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.

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



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