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- W1823688028 abstract "运用标准的准粒子GW方法重新考察了BaSe的准粒子能带结构.为便于比较，同时计算了局域密度近似(LDA)和广义梯度近似(GGA)下的能带.结果表明，LDA和GGA方法都不能准确描述这个材料的带隙.与实验测量值对比，其误差分别达到39.9%和32.6%.GW准粒子能带的结果则可以对其带隙作出大幅度的修正，得到与实验测量相当符合的理论结果.与已有的计算结果不同，B1结构BaSe准粒子能带具有Γ点直接带隙特性，表明在Ba价电子组态中考虑4d电子的作用至关重要." @default.
- W1823688028 created "2016-06-24" @default.
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- W1823688028 date "2006-01-01" @default.
- W1823688028 modified "2023-09-26" @default.
- W1823688028 title "GW quasiparticle band structure of BaSe" @default.
- W1823688028 doi "https://doi.org/10.7498/aps.55.3597" @default.
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