Electronic structure calculations of europium chalcogenides EuS and EuSe

摘要

We have performed ab-initio self-consistent calculations on the full-potential linear muffin-tin orbital method with the local-density approximation and local spin-density approximation to investigate the structural and electronic properties of EuS and EuSe in its stable (NaCl-B1) and high-pressure phases. The magnetic phase stability was determined from the total energy calculations for both the nonmagnetic (NM) and magnetic (M) phases. These theoretical calculations clearly indicate that both at ambient and high pressures, the magnetic phase is more stable than the nonmagnetic phase. The transition pressure at which these compounds undergo the structural phase transition from NaCl-B1 to CsCl-B2 phase is calculated. The elastic constants at equilibrium in both NaCl-B1 and CsCl-B2 structures are also determined. (c) 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.