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Structural, electronic and magnetic properties of metal thiophosphate InPS4
Journal of Physics, Conference Series
The non-centrosymmetric crystal, InPS4,has been investigated by means of density functional theory (DFT). In this paper we have calculated the structural parameters, electronic band structures, density of states plot and magnetic properties using full potential linearized augmented plane wave (FP-LAPW) method. The exchange correlation has been solved employing the generalised gradient approximation due to Perdew-Burke-Ernzerhof. The calculations are performed both without spin as well as spindoi:10.1088/1742-6596/836/1/012033 fatcat:vf3ozfubxnhctiqa2nfy5hh4z4