论文标题
$β$ -HGS的电子结构通过$ GW $计算
The electronic structure of $β$-HgS via $GW$ calculations
论文作者
论文摘要
锌Blende $β$ -HG的电子结构尚不清楚。以前的第一原理使用完全相关的密度功能理论和全身扰动理论在完全相关的$ GW $方法中预测，这些状态的倒置，拓扑上的非平凡有序，$ s $ s $ s $ $γ_6$状态已被占用。但是，使用$ GW $方法的其他计算方法在其中均全扰（“ $ GW $+SOC”）预测$ p $ - $ d $ d $ hybridized $γ_7$和要占用的$γ_8$状态被占用，$γ_6$是要被淘汰的$β$ - $β$ - $β$ - $ - $ - $ - $ - 在目前的工作中，平面波伪电势$ GW $计算发现频段订购与以前的$ GW $+SOC计算一致。计算出的带隙为0.10 eV，电子有效质量为0.07 $ m_e $，与实验非常吻合。
The electronic structure of the zincblende $β$-HgS is not well understood. Previous first-principles calculations using fully-relativistic density functional theory and many-body perturbation theory in the fully-relativistic $GW$ approach have predicted an inverted, topologically non-trivial ordering of these states, with the $s$-like $Γ_6$ state occupied. However, other calculations using the $GW$ approach in which spin-orbit coupling is added perturbatively ("$GW$+SOC") predict the $p$-$d$ hybridized $Γ_7$ and $Γ_8$ states to be occupied and the $Γ_6$ state to be unoccupied, suggesting that $β$-HgS is a topologically trivial small band gap semiconductor. In the present work, a plane-wave pseudopotential fully-relativistic $GW$ calculation finds a band ordering in agreement with the previous $GW$+SOC calculations. The calculated band gap is 0.10 eV and the electron effective mass is 0.07 $m_e$, in good agreement with experiment.
