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

Rahnamaye Aliabad, H. A. and Akbari, Hossein and Saeed, Mohammad Alam (2015) Evaluation of magneto-optic properties of LaXPO(X = Mn, Fe, Ni) new superconductors by DFT. Computational Materials Science, 106 . pp. 5-14. ISSN 0927-0256

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Official URL: http://dx.doi.org/10.1016/j.commatsci.2015.04.030

Abstract

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, absorption coefficient, refractive index, and sumrules are in favorable agreement with the previous works and the experimental data. The computed band gap for LaMnPO (up state) is 1.25 eV (experimental value is 1.3 eV) by GGA + U (U = 4 eV). These calculations predict a half-metallic character for LaFePO and LaNiPO materials. Our results show that the nature of LaMnPO compound is magnetic, and LaFePO and LaNiPO compounds are non-magnetic materials. In band structure calculations, the GGA + U (4 eV) results for LaMnPO and TB-mBJ results for LaFePO and LaNiPO are in good agreement with the experiment.

Item Type:Article
Uncontrolled Keywords:magneto-optic, band gap, new superconductors
Subjects:Q Science > QC Physics
Divisions:Science
ID Code:55098
Deposited By: Fazli Masari
Deposited On:10 Aug 2016 12:01
Last Modified:15 Feb 2017 15:36

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