Evaluation of magneto-optic properties of LaXPO(X = Mn, Fe, Ni) new superconductors by DFT

• Main Authors: Rahnamaye Aliabad, H. A., Akbari, Hossein, Saeed, Mohammad Alam
• Format: Article
• Published: Elsevier 2015
• Subjects: QC Physics
• Online Access: http://eprints.utm.my/id/eprint/55098/; http://dx.doi.org/10.1016/j.commatsci.2015.04.030

This article reports about the structural, electronic and magneto-optic properties of LaXPO(X = Mn, Fe, Ni) using the density functional theory (DFT) within GW, TB-mBJ, GGA and GGA + U (U = 1, 2, 3, 4 eV). The calculated ground state values such as lattice parameters, band gap, dielectric functions,...