MgS和MgSe带隙的GW近似修正（英文）

发布时间：2018-04-27 03:26

本文选题：GW近似 + MgS　；参考：《原子与分子物理学报》2017年02期

【摘要】：应用基于密度泛函理论下的局域密度近似(DFT-LDA)方法研究了岩石矿结构的MgS和MgSe的晶体结构和能带结构.本文得到稳定结构的晶格常数与已知实验数据相吻合,MgS和MgSe都是间接带隙半导体且带隙值分别为2.74 eV和1.70 eV.尽管本文利用LDA计算的带隙值与之前的理论值很接近,但是局域密度近似常常低估带隙值.因此应用准粒子GW(G是格林函数,W是库伦屏蔽相互作用)近似对MgS和MgSe的带隙值进行了修正,其结果分别为4.15 eV和2.74 eV.GW近似的结果应该是合适的值.
[Abstract]:The crystal structure and energy band structure of MgS and MgSe of rock and ore structures are studied by using the local density approximation (DFT-LDA) method based on density functional theory (DFT). It is found that the lattice constants of the stable structure are in agreement with the known experimental data. Both MOS and MgSe are indirect band-gap semiconductors with bandgap values of 2.74 EV and 1.70 EV, respectively. Although the band gap calculated by LDA in this paper is very close to the previous theoretical value, the local density approximation often underestimates the band gap value. Therefore, the band gap values of MgS and MgSe are modified by using the quasi-particle GW(G is Green's function W is the Coulomb interaction) approximation. The results are 4.15eV and 2.74 eV.GW approximation, respectively, which should be the appropriate values.
【作者单位】：成都大学信息科学与工程学院;黄河科技学院信息工程学院;四川大学原子与分子物理研究所;
【基金】：国家自然科学基金(11374217) 成都大学青年基金(2013XJZ20) 四川省教育厅科研项目(14ZB0375)
【分类号】：O481

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