First-principles calculations of structural, elastic and electronic properties of TaB2 with AlB2 structure under high pressure

We present a systematic theoretical study for the structural, elastic and electronic properties of TaB2 with AlB2 structure under pressures ranging from 0 GPa to 120 GPa within the framework of density-functional theory in this paper. The results at zero pressure are in good agreement with available theoretical and experimental values. Our attention has been focused on high pressure behavior of TaB2. The pressure dependence of structure, elastic constants, Debye temperature, and density of states (DOS) are successfully calculated and discussed.