Electronic Structure of Novel Superconductor doped-ZrPSe
Electronic Structure of Novel Superconductor doped-ZrPSe
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DOI：
10.1088/1742-6596/1590/1/012008
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发表时间：
2020-07
期刊：
影响因子：
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通讯作者：
I. Hase;T. Yanagisawa;H. Kito;K. Iwakiri;T. Nishio;H. Fujihisa;Y. Gotoh;H. Eisaki;K. Kawashima
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文献类型：
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作者：
I. Hase;T. Yanagisawa;H. Kito;K. Iwakiri;T. Nishio;H. Fujihisa;Y. Gotoh;H. Eisaki;K. Kawashima
本文报道了用虚晶近似对（Zr_（1-y）Y_y）P（As_（0.25）Se_（0.75））体系进行的第一性原理计算结果。费米能级的态密度（=D（EF））相对于掺杂浓度y呈圆顶形。这一结果定性地解释了所观察到的Tc，特别是（Zr 1-yYy）P1.25Se 0.75的y依赖性。我们还发现ZrSiS和掺杂ZrPSe的能带结构相似。在掺杂的ZrPSe中也发现了E-g附近的特征带交叉，这被认为是ZrSiS中的狄拉克线节点。这一结果有力地表明，在掺杂ZrPSe中，超导电性和狄拉克线节点是共存的。
In this paper we report the results of the first-principles calculations for cation and anion co-doped system (Zr1-yYy)P(As0.25Se0.75) using virtual crystal approximation. The density of states at the Fermi level (=D(EF)) shows a dome-shape with respect to the doping concentration y. This result qualitatively explains the observed y dependence of T c, especially for (Zr1-yYy)P1.25Se0.75. We also found the similarity of the band structure between ZrSiS and doped-ZrPSe. Characteristic band crossing near E-g, which is found to be the Dirac line node in ZrSiS, is also found in doped-ZrPSe. This result strongly suggests that the superconductivity and the Dirac line node are co-existed in doped-ZrPSe.