DySb under high pressures: A full-potential study

The magnetic, structural, electronic and mechanical properties of DySb in the stable Fm (3) over barm and high-pressure Fm (3) over barm phase have been analyzed using full potential (linear) augmented plane wave method. The local spin-density approximation along with Hubbard-U corrections and spin-orbit coupling has been used for present calculations. The magnetic phase stability shows that DySb is ferromagnetically stable at ambient and high pressures. Under compression, it undergoes first-order structural transition from B1 to B2 phase at 22.2 GPa which shows good agreement with the experimental value of similar to 22 GPa. The elastic properties of DySb have also been computed at normal and high pressures. The structural properties viz, equilibrium lattice constant, bulk modulus and its pressure derivative, transition pressure, volume collapse and elastic moduli are in good agreement with the experimental data. The calculation shows DySb to be semi-metallic. (C) 2011 Elsevier B.V. All rights reserved.