Structural Phase Transition and Electronic Properties of NdBi

Abstract

The structural and electronic properties of NdBi from an electronic structure calculation have been presented.  The calculation is performed using self-consistent tight binding linear muffin tin orbital (TB-LMTO) method within the local density approximation (LDA).     The calculated equilibrium structural parameters are in good agreement with the available experimental results.  It is found that this compound shows metallic behavior under ambient condition and undergoes a structural phase transition from the NaCl structure to the CsCl structure at the pressure 20.1 GPa.  The electronic structures of NdBi under pressure are investigated.  It is found that NdBi have metalliation and the hybridizations of atoms in NdBi under pressure become stronger.

Keywords: Phase transition, bulk modulus, band structure, density of states.