运用基于密度泛函理论的赝势平面波方法计算了M’型GdTaO4的电子结构.结果表明:M’型GdTaO4价带顶主要由O-2p电子构成,导带底由Ta-5d的e轨道电子构成;当Ueff=8eV时,自旋向上和自旋向下的Gd-4f电子分别局域于价带顶以下6.27eV和导带底以上3.01eV处;计算得到M’型GdTaO4的折射率为2.24,与应用半经验的Gladstone-Dale关系得到的结果符合得很好. The electronic structure of M ’GdTaO4 was calculated by using the pseudopotential plane wave method based on density functional theory. The results show that the top of M’ type GdTaO4 valence band is mainly composed of O-2p electrons and the bottom of conduction band is composed of e-orbital electrons of Ta-5d . When Ueff = 8eV, the spin-up and spin-down Gd-4f electrons are localized at 6.27eV below the top of the valence band and 3.01eV above the bottom of the conduction band respectively. The refractive index of the M’type GdTaO4 is calculated as 2.24, in good agreement with the results obtained from applying the semi-empirical Gladstone-Dale relationship.