Calculation the structure and electronic properties of TaB2 using DFT.

      Аннотация: Borides of transition metals are rather attractive materials for wide scale application in various fields of machine-building, metallurgy, instrument-making, chemical industry, etc. In this work, structural parameters and electronic properties of Tantalum diboride (TaB2) compound have been calculated and investigated in hexagonal phase with p6/mmm space group. The calculations have been performed with ultrasoft pseudopotential in the frame work of Density Functional Theory (DFT). Density functional theory provides a powerful tool for computations of the quantum state of atoms, molecules and solids, and of ab-initio molecular dynamics. These calculations have been done by using the plane waves (pw) method that implemented in Quantum Espresso package.

Ключевые слова: DFT, Bulk modulus, TaB2, Structural parameters, compressibility, Electronic properties.