| 4 | Electronic structure and magnetic properties of rare-earth perovskite gallates from first principles显示文摘The density functional calculation is performed for centrosymmetric(La–Pm) GaO_3 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_3 is energetically more favorable than the anti-ferromagnetic(AFM) one, except for LaGaO_3 where the NM state is the lowest in energy. The energy band gaps of RGaO_3 are found to be in the range of 3.8–4.0 eV, indicating the semiconductor character with a large gap. | A Dahani H Alamri B Merabet A Zaoui S Kacimi A Boukortt M Bejar | 2017 | Chinese Physics B2017，26，1： | 0 |
您所在的机构暂未开通此部分的功能，请联系管理员