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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}

Abstract

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
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 117; Journal Issue: 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979
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

Citation Formats

Huang, Yi-Na, Zou, Liang-Jian, E-mail: zou@theory.issp.ac.cn, University of Science and Technology of China, Hefei, Anhui 230026, Yu, Xiang-Long, and Liu, Da-Yong. Magnetism and electronic structures of novel layered CaFeAs{sub 2} and Ca{sub 0.75}(Pr/La){sub 0.25}FeAs{sub 2}. United States: N. p., 2015. Web. doi:10.1063/1.4913718.
Huang, Yi-Na, Zou, Liang-Jian, E-mail: zou@theory.issp.ac.cn, University of Science and Technology of China, Hefei, Anhui 230026, Yu, Xiang-Long, & Liu, Da-Yong. Magnetism and electronic structures of novel layered CaFeAs{sub 2} and Ca{sub 0.75}(Pr/La){sub 0.25}FeAs{sub 2}. United States. doi:10.1063/1.4913718.
Huang, Yi-Na, Zou, Liang-Jian, E-mail: zou@theory.issp.ac.cn, University of Science and Technology of China, Hefei, Anhui 230026, Yu, Xiang-Long, and Liu, Da-Yong. Thu . "Magnetism and electronic structures of novel layered CaFeAs{sub 2} and Ca{sub 0.75}(Pr/La){sub 0.25}FeAs{sub 2}". United States. doi:10.1063/1.4913718.
@article{osti_22410129,
title = {Magnetism and electronic structures of novel layered CaFeAs{sub 2} and Ca{sub 0.75}(Pr/La){sub 0.25}FeAs{sub 2}},
author = {Huang, Yi-Na and Zou, Liang-Jian, E-mail: zou@theory.issp.ac.cn and University of Science and Technology of China, Hefei, Anhui 230026 and Yu, Xiang-Long and Liu, Da-Yong},
abstractNote = {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}.},
doi = {10.1063/1.4913718},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 17,
volume = 117,
place = {United States},
year = {2015},
month = {5}
}