Ru掺杂MnO_2电子结构的第一性原理浅析

First principles study on electronic structures of Ru-doped MnO_2

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Mn0.875Ru0.125O2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 approxi-mation （ GGA） density functional theory calculations were carried out to investigate the crystal struc-tures, band structures and the densities of states of rutile MnO 2 and Mn0.875 Ru0.125 O2 .The results show that lattice constants of the rutile type MnO 2 and RuO2 match with the those of the previous studies;The cell volume increases after Ru doped the rutile MnO 2;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 .