论文标题
第一原则对孔掺杂的Shandite化合物Co $ _3 $ in $ _x $ sn $ _ {2-x} $ s $ _2 $的第一原理调查
First-principles investigation of magnetic and transport properties in hole-doped shandite compounds Co$_3$In$_x$Sn$_{2-x}$S$_2$
论文作者
论文摘要
基于CO的Shandite Co $ _3 $ sn $ _2 $ S $ _2 $是磁性Weyl半学的代表性示例，显示了丰富的运输现象。我们彻底调查了掺杂孔的Shandites Co $ _3 $ in $ _x $ sn $ _ {2-x} $ s $ _2 $的磁性和运输特性。如实验中报道的那样，计算可重现非线性降低异常霍尔电导率，兴奋剂$ _3 $ sn $ _2 $ _2 $ _2 $，与虚拟晶体近似中的铁磁矩线性降低。我们表明，费米表面的乐队平均特征发生了巨大的变化，这归因于结节环随着兴奋剂的能量抬高而导致反向异常的Nernst电导率增强，并在$ _x $ _x $ sn $ _ {2-x} $ _ {2-x} $ s $ s $ s $ s $ _2 $ _2 $ _2 $ _2 $ _x $ _x $ _x $ _x $ _x $ _3 $中。
Co-based shandite Co$_3$Sn$_2$S$_2$ is a representative example of magnetic Weyl semimetals showing rich transport phenomena. We thoroughly investigate magnetic and transport properties of hole-doped shandites Co$_3$In$_x$Sn$_{2-x}$S$_2$ by first-principles calculations. The calculations reproduce nonlinear reduction of anomalous Hall conductivity with doping In for Co$_3$Sn$_2$S$_2$, as reported in experiments, against the linearly decreased ferromagnetic moment within virtual crystal approximation. We show that a drastic change in the band parity character of Fermi surfaces, attributed to the nodal rings lifted energetically with In-doping, leads to strong enhancement of anomalous Nernst conductivity with reversing its sign in Co$_3$In$_x$Sn$_{2-x}$S$_2$.
