Synthesis, characterization, crystal structure and antimicrobial studies of novel thiourea derivative ligands and their platinum complexes

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In this study, we investigated the structural, electronic and magnetic properties of the tetragonal LiRh2Si2 using the full-potential linearized augmented plane wave (FP-LAPW

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In this work, we investigated structural, electronic and optical properties of orthorhombic Mg 2 PN 3 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 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 Mg 2 PN 3 has indirect band gap with 5.2 eV value.

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