Bülbül, C.Çiftçi, Y.O.Çolakoğlu, K.Özışık, H.B.2023-12-052023-12-052010https://hdl.handle.net/20.500.12451/11336In this work, we have performed a first-principles study on ReB compound by using the density functional theory implemented in the projector-augmented wave (PAW) method in NaCl(B1), CsCl (B2) and ZB(B3) crystal structures. Based on the optimized structural parameter, which is in good agreement with the experimental data, the electronic structure, elastic and thermodynamics properties are calculated. We have, also, predicted the temperature and pressure variation of the volume, bulk modulus, thermal expansion coefficient, heat capacities, and Debye temperatures in a wide pressure (0 - 79 GPa) and temperature ranges (0- 2000 K).eninfo:eu-repo/semantics/openAccessAb Initio StudyReBArticle16120