1 HfS $_2$中的化学键和Born电荷
Chemical bonding and Born charge in 1T-HfS$_2$
摘要：
我们结合红外吸收光谱和拉曼散射光谱研究了重过渡金属二硫族化物1 T-HfS $_2$的性质。我们采用的LO-TO分裂的$E_u$振动模式随着模式质量，晶胞体积和介电常数的重新评估，以揭示玻恩有效电荷。我们发现$Z^*_{\rm{B}}$ = 5.3 $e$，在良好的协议与互补的第一原理计算。除了解决这个系统中的化学键的性质的争议，我们将玻恩电荷分解成极化率和局部电荷。我们发现，$α$ = 5.07 $^3$和$Z^{*}$ = 5.2 $e$，分别。极性位移引起的电荷从硫$p$转移到铪$d$是负责增强玻恩电荷相比，标称4+铪。因此，1 T-HfS $_2$是具有强的动态共价效应的离子晶体。综上所述，我们的工作将1 T-HfS $_2$的振动特性置于坚实的基础上，并为理解管和片的特性打开了大门。
英文摘要：
We combine infrared absorption and Raman scattering spectroscopies to explore the properties of the heavy transition metal dichalcogenide 1T-HfS$_2$. We employ the LO-TO splitting of the $E_u$ vibrational mode along with a reevaluation of mode mass, unit cell volume, and dielectric constant to reveal the Born effective charge. We find $Z^*_{\rm{B}}$ = 5.3$e$, in excellent agreement with complementary first principles calculations. In addition to resolving controversy over the nature of chemical bonding in this system, we decompose Born charge into polarizability and local charge. We find $α$ = 5.07 Å$^3$ and $Z^{*}$ = 5.2$e$, respectively. Polar displacement-induced charge transfer from sulfur $p$ to hafnium $d$ is responsible for the enhanced Born charge compared to the nominal 4+ in hafnium. 1T-HfS$_2$ is thus an ionic crystal with strong and dynamic covalent effects. Taken together, our work places the vibrational properties of 1T-HfS$_2$ on a firm foundation and opens the door to understanding the properties of tubes and sheets.
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