Ab initio study of boron nitride at high pressures

摘要: The results of first-principles calculations the elastic, dielectric and dynamical properties for wurtzite BN are presented. determination ground-state was performed within local density approximation to functional theory, while perturbation theory is employed derive Born effective charges, high-frequency constants, phonon frequencies eigenvectors. influence pressure on elastic examined discussed. dependence vibration modes also investigated, leading coefficients. Our agree generally well with available data in literature.