PHYSICAL PROPERTIES OF MAGNESIUM NITRIDOPHOSPHATE(Mg2PN3) COMPOUND

[摘要] 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 exchange-correlation functional. We calculated cell dimensions, bulk modulus and cohesive energy of this compound. The calculated structural parameters have a good agreement with experimental works. We have also calculate 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.

[学科分类] 生物技术

[关键词] Nitridophosphate;Mg2PN3;Electronic properties;Optical properties;Ab-initio;calculations;FP-LAPW