Pressure dependent elastic properties of diluted magnetic semiconductors: Hg1−xMnxS (x=0.02 and 0.07)

A theoretical study of the elastic properties in diluted magnetic semiconductors Hg1−xMnxS (x=0.02 and 0.07) using an effective interionic interaction potential (EIoIP) in which long-range Coulomb interactions, charge transfer mechanism (three body interaction) and the Hafemeister and Flygare type short-range overlap repulsion extending up to the second neighbor ions and the van der Waals (vdW) interaction is considered. Particular attention is devoted to evaluate Poisson's ratio ν, the ratio RS/B of S (Voigt averaged shear modulus) over B (bulk modulus), elastic anisotropy parameter, elastic wave velocity, average wave velocity and thermodynamic property as Debye temperature is calculated. By analyzing Poisson's ratio ν and the ratio RS/B we conclude that Hg1−xMnxS is brittle in zinc blende (B3). To our knowledge this is the first quantitative theoretical prediction of the pressure dependence of ductile (brittle) nature of Hg1−xMnxS compounds and still awaits experimental confirmations.

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► Charge transfer and covalency effects are important in explaining elastic behavior.
► Hg1−xMnxS (x=0.02 and 0.07) semiconductors are brittle in nature in B3 phase.
► Pressure dependence of θD infers the softening of lattice with increasing pressure.
► Estimated bulk, shear and tetragonal moduli satisfied elastic stability criteria.
► Linear relationship (VCA) in lattice constant-doping concentration is appropriate.