Ru掺杂MnO2电子结构的第一性原理浅析
First principles study on electronic structures of Ru-doped MnO2

通过密度泛函理论框架下的第一性原理的广义梯度近似方法（GGA），对金红石型MnO2以及掺杂Ru形成的复合氧化物Mn0.875Ru0.125 O2的晶体结构、能带结构、电子结构和态密度等进行计算. 结果表明：计算的金红石型MnO2以及RuO2的点阵参数与文献的数值相吻合；Ru掺杂后使金红石型MnO2的晶胞体积变大；Ru掺杂后使体系在费米面附近引入了杂质能级，材料由直接间隙半导体转变为半金属，导电类型发生了改变.
First principles projector augmented-wave method within the generalized gradient approximation (GGA) density functional theory calculations were carried out to investigate the crystal structures，band structures and the densities of states of rutile MnO2 and Mn0.875Ru0.125O2. The results show that lattice constants of the rutile type MnO2 and RuO2 match with the those of the previous studies；The cell volume increases after Ru doped the rutile MnO2；An impurity band is formed at the Fermi level，which make the material turns from direct gap semiconductor material into semi-metal，and the conductive type has changed