First-principles investigation of the structural and electronic properties of Sr3Sb2 in hexagonal phase
Keywords:DFT, Sr3Sb2, Semi-conductor, Effective mass, Band structure and pressure
AbstractThe electronic and structural properties of Sr3Sb2 were investigated using the Density Functional Theory (DFT). To solve the equations of Kohen-Sham the method of FullPotential Linearized Augmented Plane Wave (FP-LAPW) was applied. The lattice parameters, volume modulus and the derivative of the volume modulus were calculated. The band structures were also studied by two different methods of Generalized Gradient Approximation (GGA) and Engle-Vosko Generalized Gradient Approximation (EVGGA). The results of the calculations by GGA and EV-GGA methods show that this structure is a semi-conductor and predict the energy gap of type Γ→K with a magnitude of 0.412eV and 0.977eV respectively. The effect of pressure on the band structures, the magnitude of the gap, anti-symmetric gap, and the width of the gaps were also studied. With extrapolation of the gap variation with pressure, the metallization pressure was determined which is equal to 19.984GPa. In this work, the electron and hole effective mass were investigated as well by the methods of GGA and EV-GGA.
-A. Mokhtari, “Density Functional Study of the Group II Phosphide Semiconductor Compounds under Hydrostatic Pressure” J. Phys.: Condens. Matter 20, pp. 135224, (2008).
-A. Mokhtari, 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).
-M. Sedighi, B. Arghavani Nia, H. Zarringhalam, R. Moradian, “First Principles Investigation of Magnesium Antimonite Semiconductor Compound in Two Different Phases under Hydrostatic Pressure” Physica B 406, pp. 3149, (2011).
-M. Sedighi, B. Arghavani Nia, H. Zarringhalam, R. Moradian, “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).
-A. G. Morachevskii and E. V. Bochagina, “Thermodynamic Analysis of Alloys in the Calcium-Antimony System” Russian Journal of Applied Chemistry, 75(3), pp. 362-366 (2002).
-R.C. Ropp, “Encyclopedia of the Alkaline Earth Compounds”, Oxford: Elsevier Science, (2013).
-P. Hohenberg, W. Kohn, “Inhomogeneous Electron Gas” Phys. Rev. 136, pp. B864, (1964).
-W. Kohn and L.J. Sham “Self-Consistent Equations Including Exchange and Correlation Effects” Phys. Rev. 140, A1133 (1965).
-P. Blaha, K. Schwarz, G.K.H. Madsen, D.K. Vasnicka, J. Luitz, WIEN2K, “An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties”, Karlheinz Schwarz, Techn. Universitat Wien, Austria, (2001).
-H.J. Monkhorst, J.D. Park, “Special Points for Brillouin-Zone Integrations” Phys. Rev. B 13, pp. 5188, (1976) .
-J.P. Perdew, K. Burke, M. Ernzerhof, “Generalized Gradient Approximation Made Simple” Phys. Rev. Lett. 77, pp. 3865, (1996).
-F. D. Murnaghan, Proc. Natl. Acad. Sci. USA 30, 244 (1944).
-E. Engel, S.H. Vosko, “Exact Exchange-Only Potentials and the Virial Relation as Microscopic Criteria for Generalized Gradient Approximations” Phys. Rev. 47, pp. 13164, (1993).
-R.W.G. Wyckoff, “Crystal Structures”, 2nd Ed. Krieger, Malabar, FL, (1986).
-C. Kittel, “Introduction to Solid State Physics”, 7th Ed., Wiley, New York, (1976).
-P. Pulay, “Investigation of the Molecular Force Field with the Help of Parameter Representation of Force Constants” Mol. Phys. 17, pp. 197, (1969).
-V.G. Tyuterev, N. Vast, “Murnaghan’s Equation of State for the Electronic Ground State Energy” Comput. Mater. Sci. 38, pp. 350, (2006).
-P .E. Blochl, O. Jepsen, and O. K. Andersen “Improved tetrahedron method for Brillouin-zone integrations” Phys. Rev. B 49 16223, (1994).
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