【摘要】 基于密度泛函第一性原理平面波赝势方法对Lu₂O₃六方、单斜和立方3种结构进行计算。结合能结果表明C型Ia3立方结构最稳定。立方Lu₂O₃的力学、热力学、电子结构以及光学性质计算揭示:Lu₂O₃有良好的韧性和弹性各向异性特征;热力学稳定性较好;Lu₂O₃为直接带隙,位于导带底的电子有效质量小,非局域程度高;价带顶到导带底跃迁主要源于Lu 4f和O 2p电子。Lu原子5d轨道和O原子2p轨道的强烈杂化形成Lu–O共价键;Lu₂O₃最大光反射率为0.36,在3¹0 eV能量范围内其光吸收能力较强,近红外线和可见光范围内有优异透光性能,是良好光绝缘性材料。更多还原

【Abstract】 The hexagonal,monoclinic and cubic structures of Lu₂O₃ were studied by the plane wave pseudopotential method based on the first-principles density functional theory.The calculated binding energies reveal that the C-type cubic structure of Lu₂O₃ is the most stable.The mechanical properties calculation shows that the cubic Lu₂O₃ exhibits good ductility and elastic anisotropy.Lu₂O₃ is thermodynamically stable.The electronic calculations show the cubic Lu₂O₃ has a direct bandgap.The electrons situated in the bottom of the valance band have small effective mass and high degree of nonlocalization.And the electrons transitions between the top of the conduction band and the bottom of the valance band primarily derive from Lu4f and O2p states.It forms the covalent bonding of Lu-O by the strong orbital hybridization of 5d orbital of Lu atom and 2p orbital of O atom.The maximal optical reflectivity of the cubic Lu₂O₃ is 0.36 and the optical absorption ability of the cubic Lu₂O₃ is strong in the energy from 3 to 10 e V.Lu₂O₃ is a fine optical insulator which has the novel optical properties owing to its perfect transparency in the visible and near infrared wavelength regions.更多还原