First Principle Calculations of Structural Phase Transition and Electronic Properties in AmTe

摘要

The tight-binding linear muffin-tin orbital (TB-LMTO) with in the local density approximation is used to calculate total energy, lattice parameters, bulk modulus, density of states and energy band structure of americium telluride at ambient as well as at high pressure. It is found that AmTe is stable in NaCl - type structure under ambient pressure. The phase transition pressure was found to be 15.0 GPa from NaCl-type (B_1-phase) structure to CsCl-type (B_2-phase) structure for this compound. From energy band diagram it is observed that AmTe exhibit metallic behaviour. The calculated ground state properties such as lattice parameters and bulk modulus are in general good agreement with the available results.