Peierls半导体$\rm BaBiO_3$的结构、振动和准粒子性质：混合泛函和自洽GW +顶点修正研究
Structural, vibrational and quasiparticle properties of the Peierls semiconductor $\rm BaBiO_3$: a hybrid functional and self-consistent GW+vertex-corrections study
摘要：
$\rm BaBiO_3$的特征在于一半Bi原子具有3+价和一半Bi原子具有5+价的电荷交换。由于自相互作用的误差，局域和半局域密度泛函不能定量描述的电荷双折射，产生太小的结构畸变和没有带隙。使用杂化泛函，我们得到了令人满意的描述的结构，电子，光学和振动特性的$\rm BaBiO_3$。得到的结果使用GW（格林函数G和屏蔽库仑势W）基于计划的混合泛函的顶部，包括完全自洽GW计算与顶点校正的介电屏蔽，定性确认HSE图片，但观察到约0.4 eV的系统高估的带隙。
英文摘要：
$\rm BaBiO_3$ is characterized by a charge disproportionation with half of the Bi atoms possessing a valence 3+ and half a valence 5+. Because of selfinteraction errors, local and semi-local density functionals fail to describe the charge disproportionation quantitatively, yielding a too small structural distortion and no band gap. Using hybrid functionals we obtain a satisfactory description of the structural, electronic, optical, and vibrational properties of $\rm BaBiO_3$. The results obtained using GW (Green's function G and screened Coulomb potential W) based schemes on top of hybrid functionals, including fully selfconsistent GW calculations with vertex corrections in the dielectric screening, qualitatively confirm the HSE picture but a systematic overestimation of the bandgap by about 0.4 eV is observed.
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