Physical Properties of Magnesium Nitridophosphate (Mg2PN3) Compound

In this work, we investigated structural, electronic and optical properties of orthorhombic Mg2PN3 compound. The calculations were performed with full-potential linearized augmented plane-wave (FP-LAPW) method based on Density Functional Theory by using Wien2k packet. PBE-GGA (Perdew, Burke and Ernzerhof) were selected as exchangecorrelation functional. We calculated cell dimensions, bulk modulus and cohesive energy of this compound. The calculated structural parameters have good agreement with experimental works. We calculated DOS curve, electronic band structure, dielectric function, absorption coefficient and optical conductivity parameters. The DOS and electronic band calculations show that Mg2PN3 has indirect band gap with 5.2 eV value.