Ab-initio first principles calculations on half-heusler NiYSn (Y=Zr, Hf) compounds. Part 1: Structural, lattice dynamical, and thermo dynamical properties

Özışık, HacıÇolakoğlu, KemalÖzışık, Havva Boğaz2023-12-042023-12-042010https://hdl.handle.net/20.500.12451/11327The structural and lattice dynamical properties of the half-Heusler NiYSn (Y=Zr, Hf) compounds, we have been investigated using the ab-initio density-functional theory within the generalized gradient approximations. In particularly, some basic physical parameters such as lattice constant, bulk modulus and its first derivatives, elastic constants, shear modulus, Young’s modulus, and Poison’s ratio are calculated in the ground state configuration. The calculated elastic constants and the related sound velocities and Debye temperatures are also presented. The computed phonon dispersion curves based on the linear response method are predicted. Some thermo dynamical properties such as free energy, entropy, and heat capacity at constant volume are also estimated and interpreted for the first time.eninfo:eu-repo/semantics/openAccessAb-initioHalf-heusler NiYSn (Y=Zr, Hf) CompoundsAb-initio first principles calculations on half-heusler NiYSn (Y=Zr, Hf) compounds. Part 1: Structural, lattice dynamical, and thermo dynamical propertiesArticle162154