Electronic and Lattice Properties of MgB₂ under a,b-axis Compression

Abstract

The electronic and lattice properties of MgB₂ under a, b-axis compression are calculated. The lattice properties are optimized automatically by the first-principles molecular dynamics (FPMD) method. The features of the electronic band structures and phonon frequencies (Γ point) under uniaxial (c-axis) and a, b-axis compression are quite different from each other.