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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.
The quasiparticle band structure of BaSe was revisited using a standard quasi-particle GW method. For comparison, both the local density approximation (LDA) and the energy band under the generalized gradient approximation (GGA) were calculated. The results showed that LDA and GGA Method can not accurately describe the bandgap of this material.Compared with the experimental measurements, the error is 39.9% and 32.6%, respectively.GW quasi-particle band can be greatly improved the band gap, obtained with the experimental measurement Which is in good agreement with the theoretical results.Compared with the existing results, the B1 BaSe quasi-particle energy band has the direct G band gap property, which shows that it is very important to consider the 4d electron in the Ba valence electron configuration.