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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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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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    摘要:

    采用密度泛函理論（density functional theory，DFT） 中的線性綴加平面波結合增強局域軌道（linearized augmented plane wave and the improved local orbital，APW+lo） 的方法研究了新型鐵基超導體LaOFeAs, SrFe2As2, CaFe2As2, LiFeAs, NaFeAs和FeSe的晶體結構、磁性以及電子結構。計算結果表明，鐵基超導體的超導電性與該類材料的晶體幾何構造以及母體的磁性有密切的關聯(lián)；超導轉變臨界溫度Tc可以隨著FeAs4四面體的畸變程度的減小以及[FeAs]層間距L的增大而提高。進一步對電子結構的研究發(fā)現(xiàn), 鐵基超導體的磁性主要來自Fe原子的磁矩，pd雜化態(tài)決定體系的物理性質，且成為鐵基超導體的共有特征

    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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潘 敏,馮 勇,程翠華,趙 勇. 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].稀有金屬材料與工程,2012,41(8):1341~1345.[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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  • 收稿日期:2011-08-09
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