Structural, electronic and magnetic properties of metal thiophosphate InPS4

Frontiers of Physics and Plasma Science

Rajpoot, Priyanka^1 ; Nayak, Vikas^1 ; Kumari, Meena^1 ; Yadav, Priya^1 ; Nautiyal, Shashank^1 ; Verma, U.P.^1

School of Studies in Physics, Jiwaji University, Gwalior M.P.

474011, India^1

关键词: Electronic and magnetic properties;    Electronic band structure;    Exchange correlations;    Full potential linearized augmented plane wave method;    Gradient approximation;    Non-centrosymmetric crystals;    Perdew-burke-ernzerhof;    Structural parameter;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/836/1/012033/pdf
DOI  :  10.1088/1742-6596/836/1/012033

来源: IOP

【 摘 要 】

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 polarized. The results show that InPS4is an indirect band gap semiconductor with (N-) 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.