Electronic structure and magnetic properties of rare-earth perovskite gallates from first principles

doi:10.1088/1674-1056/26/1/017101

中国物理B ›› 2017, Vol. 26 ›› Issue (1): 17101-017101.doi: 10.1088/1674-1056/26/1/017101

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Electronic structure and magnetic properties of rare-earth perovskite gallates from first principles

A Dahani, H Alamri, B Merabet, A Zaoui, S Kacimi, A Boukortt, M Bejar

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

收稿日期:2016-07-26 修回日期:2016-09-28 出版日期:2017-01-05 发布日期:2017-01-05
通讯作者: B Merabet E-mail:boualem19985@yahoo.fr

Electronic structure and magnetic properties of rare-earth perovskite gallates from first principles

A Dahani^1,2, H Alamri³, B Merabet^1,4, 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

Received:2016-07-26 Revised:2016-09-28 Online:2017-01-05 Published:2017-01-05
Contact: B Merabet E-mail:boualem19985@yahoo.fr

摘要/Abstract

摘要： 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.

关键词: DFT+U+SO, strongly correlated electron systems, magnetism, rare earth gallates perovskites

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.

Key words: DFT+U+SO, strongly correlated electron systems, magnetism, rare earth gallates perovskites

中图分类号: (Strongly correlated electron systems; heavy fermions)

71.27.+a

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 67.80.dk (Magnetic properties, phases, and NMR)

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[J]. 中国物理B, 2017, 26(1): 17101-017101.

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Electronic structure and magnetic properties of rare-earth perovskite gallates from first principles

Electronic structure and magnetic properties of rare-earth perovskite gallates from first principles

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