DySb under high pressures: A full-potential study

The magnetic, structural, electronic and mechanical properties of DySb in the stable Fm3¯m and high-pressure Fm3¯m 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 ∼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.

Research highlights
► Present study is first of its kind as no theoretical study is reported on DySb except experimental information.
► High pressures phase transition properties, magnetic-to-non-magnetic transition, elastic moduli and valence band width at ambient and high pressures, band structure, thermo-physical properties, magnetic moments, etc. have been computed by means of LSDA and LSDA + U approach.
► LSDA + U approach is more accurate in predicting the proper nature of f-electrons of rare-earths.
► The results are in good agreement with experimental data.