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

**References**

[1] Mokhtari, A. “Density Functional Study of the Group II Phosphide Semiconductor Compounds under Hydrostatic

Pressure” J. Phys: Condens. Matter 20, pp. 135224, (2008).

[2] Mokhtari, A. and M, Sedighi. “The Effect of Hydrostatic Pressure on the Physical Properties of Magnesium

Arsenide in Cubic and Hexagonal Phases” Physica B 405, pp. 1715, (2010).

[3] Sedighi, M. Arghavani Nia, B. H. Zarringhalam, H and Moradian, R. “First Principles Investigation of Magnesium

Antimonite Semiconductor Compound in Two Different Phases under Hydrostatic Pressure” Physica B 406, pp. 3149,

(2011).

[4] Sedighi, M, Arghavani Nia, B. Zarringhalam, H. and Moradian, R. “Density Functional Theory Study of the

Structural and Electronic Properties of Mg3Bi2 in Hexagonal and Cubic Phases” Eur. Phys. J. Appl. Phys. 61, pp.

10103, (2013).

[5] Arghavani Nia, B. Sedighi, M. Shahrokhi, M. and Moradian, R. "Ab initio density functional theory investigation of

the structural, electronic and optical properties of Ca3Sb2 in hexagonal and cubic phases" Journal of Solid State

Chemistry France, 207, pp. 140-146, (2013).

[6] Ropp, R. C. “Encyclopedia of the Alkaline Earth Compounds” Elsevier Science, pp. 324, (2012).

[7] M. Sedighi, M. Danesh, S. Vaji. “First-principles investigation of the structural and electronic properties of Sr3Sb2

in hexagonal phase” JZS-A, pp.169, (2013)

[8] Wyckoff,R. W. G. “Crystal Structures”, 2nd Ed. Krieger, Malabar, FL, pp. 5 (1986).

[9] Hohenberg, P. and Kohn, W. “Inhomogeneous Electron Gas” Phys. Rev. 136, pp. B864, (1964).

[10] Kohn, W. and Sham, L. J. “Self-Consistent Equations Including Exchange and Correlation Effects” Phys. Rev.

140, pp. A1133 (1965).

[11] Blaha, P. Schwarz, Madsen, K.G.K.H. Vasnicka, D.K. and Luitz, J. WIEN2K, “An Augmented Plane Wave +

Local Orbitals Program for Calculating Crystal Properties”, Karlheinz Schwarz, Techn. Universitat Wien, Austria,

(2001).

[12] Blaha, P. Schwarz, K. Sorantin, P. and Trickey, S. "Full-potential, linearized augmented plane wave programs for

crystalline systems" Comp. Phys. Commun, 59, pp. 399-415, (1990).

[13] Perdew, J. P. Burke, K. and Ernzerhof, M.“Generalized Gradient Approximation Made Simple” Phys. Rev. Lett.

77, pp. 3865, (1996).

[14] Engel, E. and Vosko, S. H. “Exact Exchange-Only Potentials and the Virial Relation as Microscopic Criteria for

Generalized Gradient Approximations” Phys. Rev. B, 47, pp. 13164, (1993).

[15] Monkhorst, H. J. and Park, J. D. “Special Points for Brillouin-Zone Integrations” Phys. Rev. B 13, pp. 5188,(1976) .

[16] Murnaghan, F. D. “The compressibility of media under extreme pressure”, Proc. Natl. Acad. Sci. USA 30, 244(1944).

[17] Kittel, C.“Introduction to Solid State Physics”, Wiley, New York, pp. 157 (1976).

[18] Pulay, P. “Investigation of the Molecular Force Field with the Help of Parameter Representation of Force

Constants” Mol. Phys. 17, pp. 197, (1969).

[19] Hofmann, P. “Solid State Physics: An Introduction”: Wiley, pp. 25 (2015).

[20] Blochl, P. E. Jepsen, O. and Andersen O. K. “Improved tetrahedron method for Brillouin-zone integrations” Phys.

Rev. B 49 16223, (1994)