DFTمساهمة في دراسة بعض الخصائص الفيزيائية لهيدريد الساماريوم في الطورباستعمال نظرية دالية الكثافة

Abstract

In this work, we studied samarium dihydride in the 𝞫 SmH2 phase, using the WIEN2K simulation program, based on first principles (initio ab) and using density function theory (DFT) in the rule of augmented and linear plane waves with full potential (FP-LAPW) in the generalized gradient approximation. (GGA), with this technique we determined the structural properties such as the crystal lattice constant, the compressibility coefficient, in addition to the thermodynamic properties using the quasi-harmonic Debye model integrated into the Gibbs program for samarium hydride in the 𝞫 SmH2 phase, as a study of the effect of temperature and pressure. On the volume (V), the coefficient of compressibility (B), the coefficient of thermal expansion (𝞪), the heat capacity with constant volume (CV) and constant pressure (CP), and the Debye temperature (θD). And electronic properties such as the overall state density and the structure of the energy bands of SmH2.