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

作　　者：A Dahani H Alamri B Merabet A Zaoui S Kacimi A Boukortt M Bejar 

机构地区：[1]Laboratoire de Physique Computationnelle des Materiaux, Universite Dfillali Liabes de Sidi Bel-Abbes, Sidi Bel-Abbes 22000, Algeria [2]Universite Moulay Tahar, Faculte de Technologie, Saida 20000, Algeria [3]Umm AI-Qura University, Physics Department-University College, Makkah, Saudi Arabia [4]Universite Mustapha Stambouli, Faculte de 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 Appliquee, Faculte des Sciences, Universite de Sfax, Sfax 3000, Tunisia

出　　处：《Chinese Physics B》2017年第1期375-385,共11页中国物理B（英文版）

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.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 

分 类 号：O482[理学—固体物理]