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

被引：0

作者：

A Dahani ^{[1
,2
]}

H Alamri ^{[3
]}

B Merabet ^{[1
,4
]}

A Zaoui ^{[1
]}

S Kacimi ^{[1
]}

A Boukortt ^{[5
]}

M Bejar ^{[6
]}

机构：

[1] Laboratoire de Physique Computationnelle des Matériaux,Université Djillali Liabès de Sidi Bel-Abbès

[2] Université Moulay Tahar,Faculté de Technologie

[3] Umm Al-Qura University,Physics Department-University College

[4] Université Mustapha Stambouli,Faculté de Technologie

[5] Elaboration Characterization Physico-Mechanics of Materials and Metallurgical Laboratory ECP3M,Faculty of Sciences and Technology,Abdelhamid Ibn Badis University of Mostaganem

[6] Laboratoire de Physique Appliquée,Faculté des Sciences,Université de Sfax

来源：

Chinese Physics B | 2017年 / 26卷 / 01期

关键词：

DFT+U+SO; strongly correlated electron systems; magnetism; rare earth gallates perovskites;

D O I：

暂无

中图分类号：

O482 [固体性质];

学科分类号：

摘要：

The density functional calculation is performed for centrosymmetric（La–Pm） GaO;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 RGaO;is energetically more favorable than the anti-ferromagnetic（AFM） one, except for LaGaO;where the NM state is the lowest in energy. The energy band gaps of RGaO;are found to be in the range of 3.8–4.0 eV, indicating the semiconductor character with a large gap.

引用

页码：379 / 389

页数：11

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