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Title: Magnetism and electronic structures of novel layered CaFeAs{sub 2} and Ca{sub 0.75}(Pr/La){sub 0.25}FeAs{sub 2}

The magnetic and electronic properties of the parent material CaFeAs{sub 2} of new superconductors are investigated using first-principles calculations. We predict that the ground state of CaFeAs{sub 2} is a spin-density-wave (SDW)-type striped antiferromagnet driven by Fermi surface nesting. The magnetic moment around each Fe atom is about 2.1 μ{sub B}. We also present electronic and magnetic structures of electron-doped phase Ca{sub 0.75}(Pr/La){sub 0.25}FeAs{sub 2}, the SDW order was suppressed by La/Pr substitution. The As in arsenic layers is negative monovalent and acts as blocking layers enhancing two-dimensional character by increasing the spacing distance between the FeAs layers. This favors strong antiferromagnetic fluctuations mediated pairing, implying higher T{sub c} in Ca{sub 0.75}(Pr/La){sub 0.25}FeAs{sub 2} than Ca{sub 0.75}(Pr/La){sub 0.25}Fe{sub 2}As{sub 2}.
Authors:
;  [1] ;  [2] ; ;  [1]
  1. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P. O. Box 1129, Hefei 230031 (China)
  2. (China)
Publication Date:
OSTI Identifier:
22410129
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANTIFERROMAGNETISM; CALCIUM COMPOUNDS; DEPLETION LAYER; DOPED MATERIALS; ELECTRONIC STRUCTURE; FERMI LEVEL; FLUCTUATIONS; GROUND STATES; IRON ARSENIDES; LANTHANUM COMPOUNDS; MAGNETIC MOMENTS; PRASEODYMIUM COMPOUNDS; SPIN; SUPERCONDUCTORS; TWO-DIMENSIONAL SYSTEMS