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Electronic Structures and Magnetism of CaFeAsH and CaFeAsF

Author:
Wang, Guangtao  Shi, Xianbiao  Liu, Haipeng  Liu, Qingbo  


Journal:
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN


Issue Date:
2015


Abstract(summary):

We studied the electronic structures, magnetism, and Fermi surface (FS) nesting of CaFeAsH and CaFeAsF by first-principles calculations. In the nonmagnetic (NM) states, we found strong FS nesting, which induces magnetic instability and a spin density wave (SDW). Our calculations indicate that the ground state of CaFeAsH and CaFeAsF is the stripe antiferromagnetic state. The calculated bare susceptibility chi 0(q) peaked at the M-point and was clearly suppressed and became slightly incommensurate with both electron doping and hole doping for both materials.


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