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First-principles Study of Lattice, Magnetism and Electronic Structure for Fe-Based Superconductors: LaOFeAs, AFe2As2 (A=Sr, Ca), MFeAs (M=Li, Na) and FeSe
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the National Natural Science Foundation of China (50588201, 50872116); the National High-Tech Research Program of China (2007AA03Z203); the PCSIRT of the Ministry of Education of China (IRT0751); the Innovation Fund for Ph. D. Students of Southwest Jiaotong University (2009); Fundamental Research Funds for the Central Universities (SWJTU09BR154, SWJTU09ZT24); the SRFDP (200806130023, 200806130034); and the Australian Research Council (DP0559872, DP0881739)

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    Abstract:

    Using density functional theory (DFT) within the scheme of the linearized augmented plane wave and the improved local orbital (APW+lo), we investigated the newly discovered FeAs layered compounds LaOFeAs, SrFe2As2, CaFe2As2, LiFeAs, NaFeAs and FeSe. We report the crystal structures, magnetism, and electronic properties of these Fe-based materials. The results reveal a close correlation of the superconductivity of these FeAs superconductors with the lattice geometry formation and magnetism of their parent compounds. The maximal critical temperatures Tc could simultaneously increase with the decrease of distortion of the FeAs4 tetrahedrons and the increase of interlayer distance L between two [FeAs] layers. We have further found that the magnetism is mainly attributed to Fe moment, and As 4p and Fe 3d hybrid states affect the physical natures, which are the common feature in these Fe-pnictide superconductors

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[Pan Min, Feng Yong, Cheng Cuihua, Zhao Yong. First-principles Study of Lattice, Magnetism and Electronic Structure for Fe-Based Superconductors: LaOFeAs, AFe2As2 (A=Sr, Ca), MFeAs (M=Li, Na) and FeSe[J]. Rare Metal Materials and Engineering,2012,41(8):1341~1345.]
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  • Received:August 09,2011
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