Electronic structure and metallization of cubic GdH3 under pressure:Ab initio many-body GW calculations
Electronic structure and metallization of cubic GdH3 under pressure:Ab initio many-body GW calculations
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压力下立方 GdH3 的电子结构和金属化：从头算多体引力波计算
DOI：
10.1063/1.4955050
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发表时间：
2016
影响因子：
3.2
通讯作者：
Yachao Zhang
中科院分区：
文献类型：
--
作者：
Bo Kong;Yachao Zhang
利用从头算多体GW计算方法，广泛研究了立方GdH3的电子结构，并对Gd 4f电子进行了核态（4f-core）和价态（4f-val）处理。采用不同起始点的不同程度准粒子自洽计算来纠正GGA/GGA + U/HSE03计算的失误。在4f核情况下，GGA+ G0W0计算得到的基本带隙为1.72 eV，而GGA+ GW0或GGA+ GW计算得到的带隙更大。在4f-val情况下，非局域交换相关（xc）泛函HSE03比Kohn-Sham方程中的半局域或Hubbard U修正的xc泛函能更好地解释4f态的强局域化。我们证明了反铁磁（AFM）或铁磁（FM） GdH3的基本间隙可以通过求解改进了HSE03给出的特征值和波函数起始点的QP方程来打开。HSE03 + G0W0的计算现在…
The electronic structures of the cubic GdH3 are extensively investigated using the ab initio many-body GW calculations treating the Gd 4f electrons either in the core (4f-core) or in the valence states (4f-val). Different degrees of quasiparticle (QP) self-consistent calculations with the different starting points are used to correct the failures of the GGA/GGA + U/HSE03 calculations. In the 4f-core case, GGA + G0W0 calculations give a fundamental band gap of 1.72 eV, while GGA+ GW0 or GGA + GW calculations present a larger band gap. In the 4f-val case, the nonlocal exchange-correlation (xc) functional HSE03 can account much better for the strong localization of the 4f states than the semilocal or Hubbard U corrected xc functional in the Kohn–Sham equation. We show that the fundamental gap of the antiferromagnetic (AFM) or ferromagnetic (FM) GdH3 can be opened up by solving the QP equation with improved starting point of eigenvalues and wave functions given by HSE03. The HSE03 + G0W0 calculations present ...