掺镁铝酸钙光学性质的理论计算

运用密度泛函理论平面波超软赝势，对镁离子掺杂的钙铝氧化物磷光体（Mg0．5Ca0．5Al2O4）的电子结构和光学性质进行了计算．计算结果表明，杂质的引入使材料的带隙降低了0．43 eV，光学吸收范围展宽，吸收强度增大，在低能吸收区出现一个额外吸收峰．对电子结构的分析表明，杂化了的Ca3d轨道与O2p轨道的强相互作用占据着导带底部，镁杂质能级进入导带靠近导带底部是决定掺杂材料光学性质的主要因素．

The theoretical calculations on optical properties of Mg-doped CaAl2 O4 monocalcium aluminate

The lattice and electronic structure as well as optical properties of Mg 0.5Ca0.5Al2O4 are investigated using the pseudo-potential plane-waves approach based on density functional theory ,coupled with the generalized gradient approximation ,GGA.The results show that the band gaps of the impurity crystal is decreased 0.43 eV, compared with perfect compound .The absorption region and intensity in the absorbable range increases ,a extra absorptive peak is observed ,specially .It is found that the main effect factors are the strong interact between hy-bridized Ca3d and O2p orbital occupied the bottom of conductive band as well as impurity energy level located at lower section of the conduction band for the optical properties of Mg 2+ions doped compound by analysis of e-lectric structure .