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

Journal Article · Thu May 07 00:00:00 EDT 2015 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4913718· OSTI ID:22410129

Huang, Yi-Na; Zou, Liang-Jian ^[1]; Yu, Xiang-Long; Liu, Da-Yong ^[1]

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1. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P. O. Box 1129, Hefei 230031 (China)

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}.

• OSTI ID: 22410129
• Journal Information: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 17 Vol. 117; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

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