First principles study of barium chalcogenides

Abstract

a b s t r a c tIn this study, ab initio calculation results of the vibrational properties and elastic parameters as well as characteristic Debye temperature and Poisson's ratios of two barium chalcogenides, BaSe and BaS, which crystallize in NaCl-type structure, were presented. Calculations were based on plane wave basis sets together with ultrasoft pseudopotentials in the framework of density functional theory (DFT) with generalized gradient approximation. Phonon dispersion spectra were obtained using the first principles linear response approach of the density functional perturbation theory (DFPT). The detailed total energy calculations were performed in order to obtain elastic constants using distortions on cubic phase. The calculated structural, elastic, and thermal parameters of BaSe and BaS systems agree well with the available experimental data and theoretical calculations.

Ab-initio study of structural, elastic, electronic and thermodynamic properties of BaxSr1−xS ternary alloys

“…The calculated band gaps for all studied compositions (x = 0, 0.25, 0.50, 0.75, 1) are given in Table 3, along with the available experimental and theoretical results. It is clear that for the binary compounds SrS and BaS, the band gap values given by the mBJ scheme are in [7], b [30], c [31], d [9], e [32], f [33], g [8] B* = (C 11 -2C 12 )/3 better agreement with the available experimental results in comparison with the values calculated by PBE-GGA. The modified Becke-Johnson potential (mBJ) as proposed by Tran and Blaha reproduces very well the step structure of the exact exchange potential, which is an important result because only the semi local quantities are used [41].…”

An interaction potential for barium sulfide: A molecular dynamics study

“…Bouhemadou et al [14] (and references therein) using full-potential linearized augmented plane wave plus local orbital methods, studied structural, electronic and elastic properties, as well as high pressure effects, in several barium chalcogenides. Gökoglu [15] simulated vibrational and elastic parameters of BaSe and BaS with DFT. Using a threebody interaction potential, Bhardwaj et al [16] studied structural and elastic properties under pressure of BaX (X = Se, Te).…”

Pseudopotential study of barium chalcogenides under hydrostatic pressure

“…The optical properties have been studied by Pourghazi and Dadsetani [16] and Dadsetani and Pourghazi [17]. Up to date, to our knowledge, there are two studies of lattice dynamical properties of BaX in the NaCl structure using the first-principle methods, but without detailed studies under pressure [18,19]. Gokoglu [19] has studied elastic constants and vibrational calculation of BaS 208 A.…”

“…Up to date, to our knowledge, there are two studies of lattice dynamical properties of BaX in the NaCl structure using the first-principle methods, but without detailed studies under pressure [18,19]. Gokoglu [19] has studied elastic constants and vibrational calculation of BaS 208 A. Benamrani et al and BaSe in the NaCl structures using the pseudo-potential plane wave but without pressure effect.…”