论文标题
ho $ _ {\ rm w} $杂质中的电子和光学特性的第一原理研究
First-principles study of the electronic and optical properties of Ho$_{\rm W}$ impurities in tungsten disulfide
论文作者
论文摘要
研究了在存在替代的杂质（Ho $ _ {\ rm W} $）的情况下，单层（SL）钨二硫键（WS $ _2 $）的电子和光学性质。尽管HO比W要大得多，但密度功能理论（DFT）（包括自旋轨道耦合）用于表明HO：SL WS $ _2 $是稳定的。使用旋转依赖性DFT发现HO杂质的磁矩为4.75 $μ_b$。光谱中确定的光学选择规则与小组理论得出的光学选择规则完全匹配。中性ho $ _w $杂质的存在引起了带有F轨道特征的局部杂质状态（LIS）。使用Kubo-Greenwood公式和Kohn-Sham轨道，我们在易感性张量的平面内和平面成分中获得类似原子的尖锐转换，IM $ $χ_ {\ parallel} $和IM $ $ $ c _ {\ perp} $。光学共振与实验数据非常吻合。
The electronic and optical properties of single-layer (SL) tungsten disulfide (WS$_2$) in the presence of substitutional Holmium impurities (Ho$_{\rm W}$) are studied. Although Ho is much larger than W, density functional theory (DFT) including spin-orbit coupling is used to show that Ho:SL WS$_2$ is stable. The magnetic moment of the Ho impurity is found to be 4.75$μ_B$ using spin-dependent DFT. The optical selection rules identified in the optical spectrum match exactly the optical selection rules derived by means of group theory. The presence of neutral Ho$_W$ impurities gives rise to localized impurity states (LIS) with f-orbital character in the band structure. Using the Kubo-Greenwood formula and Kohn-Sham orbitals we obtain atom-like sharp transitions in the in-plane and out-of-plane components of the susceptibility tensor, Im$χ_{\parallel}$ and Im$χ_{\perp}$. The optical resonances are in good agreement with experimental data.
