GWquasiparticle band structure ofYH3
GWquasiparticle band structure ofYH3
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DOI：
10.1103/physrevb.61.16491
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发表时间：
2000-06
影响因子：
3.7
通讯作者：
T. Miyake;F. Aryasetiawan;H. Kino;K. Terakura
中科院分区：
文献类型：
--
作者：
T. Miyake;F. Aryasetiawan;H. Kino;K. Terakura
本文采用GW近似（GWA）对YH3进行了从头计算.虽然密度泛函计算不正确地给出了金属态，除非我们假设一个非常复杂的结构，自能校正与GWA删除带重叠，并再现绝缘行为。因此，密度泛函计算的失败可以归因于电子起源。自能的作用是提高未被占用的Y4d带而不是降低被占用的H1s带的带宽。
We present an ab initio calculation of YH 3 using the GW approximation (GWA). Although a density-functional calculation incorrectly gives a metallic state unless we assume a very complicated structure, the self-energy correction with the GWA removes the band overlap, and reproduces insulating behavior. Hence, the failure of the density-functional calculation can be attributed to an electronic origin. The role of the self-energy is to raise the unoccupied Y 4 d band rather than to decrease the bandwidth of the occupied H 1 s band.