| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Electronic structure and magnetic properties of rare-earth perovskite gallates from first principles |
| A Dahani1,2, H Alamri3, B Merabet1,4, A Zaoui1, S Kacimi1, A Boukortt5, M Bejar6 |
1. Laboratoire de Physique Computationnelle des Matériaux, UniversitéDjillali Liabés de Sidi Bel-Abbés, Sidi Bel-Abbés 22000, Algeria;
2. UniversitéMoulay Tahar, Facultéde Technologie, Saida 20000, Algeria;
3. Umm Al-Qura University, Physics Department-University College, Makkah, Saudi Arabia;
4. UniversitéMustapha Stambouli, Facultéde Technologie, Mascara 29000, Algeria;
5. Elaboration Characterization Physico-Mechanics of Materials and Metallurgical Laboratory ECP3M, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University of Mostaganem, Mostaganem 27000, Algeria;
6. Laboratoire de Physique Appliquée, Facultédes Sciences, Universitéde Sfax, Sfax 3000, Tunisia |
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Abstract The density functional calculation is performed for centrosymmetric (La-Pm) GaO3 rare earth gallates, using a full potential linear augmented plane wave method with the LSDA and LSDA+U exchange correlation to treat highly correlated electrons due to the very localized 4f orbitals of rare earth elements, and explore the influence of U=0.478 Ry on the magnetic phase stability and the densities of states. LSDA+U calculation shows that the ferromagnetic (FM) state of RGaO3 is energetically more favorable than the anti-ferromagnetic (AFM) one, except for LaGaO3 where the NM state is the lowest in energy. The energy band gaps of RGaO3 are found to be in the range of 3.8-4.0 eV, indicating the semiconductor character with a large gap.
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Received: 26 July 2016
Revised: 28 September 2016
Accepted manuscript online:
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PACS:
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71.27.+a
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(Strongly correlated electron systems; heavy fermions)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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67.80.dk
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(Magnetic properties, phases, and NMR)
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Corresponding Authors:
B Merabet
E-mail: boualem19985@yahoo.fr
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Cite this article:
A Dahani, H Alamri, B Merabet, A Zaoui, S Kacimi, A Boukortt, M Bejar Electronic structure and magnetic properties of rare-earth perovskite gallates from first principles 2017 Chin. Phys. B 26 017101
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