Calculation the Structural Parameters and Electronic Charge Distribution of TaB2 Compound Using Pseudo-Potential Method

In this paper, the structural parameters and electronic charge distributionof TaB2 compound have been calculated and investigated in hexagonal phase with p6/mmm space group. The calculations have been performed with ultra-soft pseudo-potential in the frame work of Density Functional Theory (DFT) by using the plane waves (pw) method that implemented in Quantum Espresso package. In this method, the Generalized Gradient Approximation has been used for exchange-correlation energy. With respect to high quantity of bulk modulus and low quantity of the volume and linear compressibility it's being understood that this compound has a very hard structure. The figure of electronic density distribution indicates a covalent bond between Ta and B atoms also between two neighbor B atoms. The obtained results from this research have good accord with experimental results and other works.