Koçak, B.Çiftçi. Y.Ö.Çolakoğlu, K.Özışık, H.B.2023-12-052023-12-052010https://hdl.handle.net/20.500.12451/11334We present a study of the structural, elastic, and thermodynamical properties of the superconductor La3Tl compound, using density-functional theory within the generalized gradient approximation of the exchange-correlation functional. The optimized lattice parameter, elastic moduli, Zener anisotropy factor (A), Poisson’s ratio (?), Young’s modulus (Y), shear modulus (C'), are systematically investigated and comparison with other experimental and theoretical calculations. Our structural results are well consistent with experimental works. Additionally, thermodynamical properties such as pressure (0-15GPa) and temperature (01600K) dependence of lattice parameter, bulk modulu and Debye temperature are discussed by quasi-harmonic Debye model.eninfo:eu-repo/semantics/openAccessAb-initio StudyLa3Tl CompoundArticle16112