Özayman, M.Çiftçi, Y.O.Çolakoğlu, K.Özışık, H.2023-12-052023-12-052010https://hdl.handle.net/20.500.12451/11335Ab initio calculations have been carried out to find the structural, electronic, elastic and thermodynamic properties of TbBi, using density functional theory within generalized-gradient (GGA) apraximation. For the total-energy calculation we have used the projected augmented plane-wave (PAW) implementation of the Vienna Ab initio Simulation Package (VASP). Our results are compared to other theoretical and experimental works, and excellent agreement is obtained. We have used to examine structure parameter in different structures such as in NaCl(B1), CsCl(B2), ZB(B3), WC(Bh) and tetragonal. We have performed the thermodynamics properties for TbBi by using quasi-harmonic Debye model. 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 –16 Gpa) and temperature ranges (0- 2000 K).eninfo:eu-repo/semantics/openAccessA First-PrinciplesStudies of TbBiArticle162205