A. Maachou a , H. Aboura a , B. Amrani b , R. Khenata b,c,⇑ , S. Bin Omran c , Dinesh Varshney d
a Département de Physique, Faculté des Sciences, Université de Mascara, 29000 Mascara, Algeria
b Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000 Mascara, Algeria
c Department of Physics and Astronomy, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia
d School of Physics, Vigyan Bhavan, Devi Ahilya University, Khandwa Road Campus, Indore 452 001, India
Abstract:
The high-pressure structural (B1–B2) phase transition and the elastic properties of ScS and ScSe are studied using the full-potential augmented plane wave plus local orbitals method (FP-APW + LO) with the generalized-gradient approximation (GGA) exchange-correlation functional. The elastic constants and their pressure dependence are calculated following the total energy variation with strain technique. The stability and the ductility mechanisms for these compounds are discussed via the electronic density of states (DOS) and the elastic constants Cij. The thermodynamic properties of (B1) structure are predicted through the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variation of bulk moduli, the thermal expansion coefficient, the heat capacities and the Debye temperature with pressure and temperature are successfully obtained. To our knowledge this is the first quantitative theoretical prediction of the elastic, high pressure and thermal properties for the investigated compounds and still awaits experimental confirmations.
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