Electronic Structure of Novel Superconductor doped-ZrPSe. (July 2020)

• Record Type: Journal Article
• Authors: Hase, I; Yanagisawa, T; Kito, H.; Iwakiri, K.; Nishio, T.; Fujihisa, H; Gotoh, Y; Eisaki, H; Kawashima, K
• Is Part Of: Journal of physics. Volume 1590(2020)
• Publication Date: 2020-07
• Subjects: Physics -- Congresses; 530.5
• DOI: 10.1088/1742-6596/1590/1/012008
• Languages: English
• ISSNs: 1742-6588

Abstract

Abstract: In this paper we report the results of the first-principles calculations for cation and anion co-doped system (Zr1-y Yy )P(As0.25 Se0.75 ) 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-y Yy )P1.25 Se0.75 . 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.