Evaluation of magneto-optic properties of LaXPO(X = Mn, Fe, Ni) new superconductors by DFT
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,...
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my.utm.550982017-02-15T07:36:31Z http://eprints.utm.my/id/eprint/55098/ Evaluation of magneto-optic properties of LaXPO(X = Mn, Fe, Ni) new superconductors by DFT Rahnamaye Aliabad, H. A. Akbari, Hossein Saeed, Mohammad Alam QC Physics 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. Elsevier 2015-08 Article PeerReviewed 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 http://dx.doi.org/10.1016/j.commatsci.2015.04.030 DOI:10.1016/j.commatsci.2015.04.030 |
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QC Physics Rahnamaye Aliabad, H. A. Akbari, Hossein Saeed, Mohammad Alam Evaluation of magneto-optic properties of LaXPO(X = Mn, Fe, Ni) new superconductors by DFT |
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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. |
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Article |
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Rahnamaye Aliabad, H. A. Akbari, Hossein Saeed, Mohammad Alam |
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Rahnamaye Aliabad, H. A. Akbari, Hossein Saeed, Mohammad Alam |
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Rahnamaye Aliabad, H. A. |
title |
Evaluation of magneto-optic properties of LaXPO(X = Mn, Fe, Ni) new superconductors by DFT |
title_short |
Evaluation of magneto-optic properties of LaXPO(X = Mn, Fe, Ni) new superconductors by DFT |
title_full |
Evaluation of magneto-optic properties of LaXPO(X = Mn, Fe, Ni) new superconductors by DFT |
title_fullStr |
Evaluation of magneto-optic properties of LaXPO(X = Mn, Fe, Ni) new superconductors by DFT |
title_full_unstemmed |
Evaluation of magneto-optic properties of LaXPO(X = Mn, Fe, Ni) new superconductors by DFT |
title_sort |
evaluation of magneto-optic properties of laxpo(x = mn, fe, ni) new superconductors by dft |
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Elsevier |
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2015 |
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http://eprints.utm.my/id/eprint/55098/ http://dx.doi.org/10.1016/j.commatsci.2015.04.030 |
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