Structural, electronic and magnetic properties of metal thiophosphate InPS4

Priyanka Rajpoot, Vikas Nayak, Meena Kumari, Priya Yadav, Shashank Nautiyal, U P Verma
2017 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 spin
more » ... larized. The results show that InPS4 is an indirect band gap semiconductor with (N-Г) energy gap of 2.32eV (without spin) and 1.86eV in spin up and down channels.The obtained lattice parameters and energy gap agree well with the experimental results. Our reported magnetic moment results show that the property of InPS4is nonmagnetic.
doi:10.1088/1742-6596/836/1/012033 fatcat:vf3ozfubxnhctiqa2nfy5hh4z4