Open AccessElectronic Structure of Novel Superconductor doped-ZrPSe
Author(s) -
Izumi Hase,
Takashi Yanagisawa,
Hijiri Kitô,
K Iwakiri,
Takehiko Nishio,
Hiroshi Fujihisa,
Yoshito Gotoh,
H. Eisaki,
Kenji Kawashima
Publication year - 2020
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1590/1/012008
Subject(s) - doping , superconductivity , condensed matter physics , line (geometry) , node (physics) , dirac (video compression format) , electronic structure , similarity (geometry) , fermi surface , ion , crystal (programming language) , fermi level , electronic band structure , density of states , physics , materials science , quantum mechanics , electron , geometry , mathematics , computer science , artificial intelligence , neutrino , image (mathematics) , programming language
In this paper we report the results of the first-principles calculations for cation and anion co-doped system (Zr 1-y Y y )P(As 0.25 Se 0.75 ) using virtual crystal approximation. The density of states at the Fermi level (=D(E F )) shows a dome-shape with respect to the doping concentration y . This result qualitatively explains the observed y dependence of T c , especially for (Zr 1-y Y y )P 1.25 Se 0.75 . 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.