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中文摘要：
采用基于密度泛函理论的第一性原理平面波赝势法计算不同过渡金属（V,Cr,Mn,Fe,Co,Ni）掺杂Ga N的电子结构及光学性质,分析掺杂对电子结构及光学性质的影响.结果表明,过渡金属掺杂在Ga N的禁带中引入杂质能带,除掺Fe体系外其它掺杂体系都表现为半金属性.除掺Fe和Ni体系在低能区没有出现光吸收外,其它体系均在低能区杂质能级处出现光吸收.
英文摘要：
Electronic structure and optical properties of GaN systems doped with transition metals （ GaN∶TM, TM=V,Cr,Mn,Fe, Co,Ni） are studied with first-principles calculations. Influences of transition metals on electronic structure and optical properties are discussed. It shows that doped materials are direct semiconductors with half-metal property except Fe-doped material. Transition metal impurity introduces defect levels in energy gap of GaN, which is contributed by 3d electron states of transition metals. For GaN∶V, Cr, Mn, Co, absorption peaks appear near defect level in low energy region. These peaks can be attributed to transiton between 3d electrons and N-2p electrons.
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