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SrCoO3电子结构和磁学性质的第一性原理研究

吴海平 陈栋国 黄德财 邓开明

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SrCoO3电子结构和磁学性质的第一性原理研究

吴海平, 陈栋国, 黄德财, 邓开明

Electronic and magnetic properties of SrCoO3:the first principles study

Wu Hai-Ping, Chen Dong-Guo, Huang De-Cai, Deng Kai-Ming
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  • 通过基于密度泛函理论的广义梯度近似GGA+U方法对铁磁相SrCoO3的电子结构和磁学性质进行了系统研究.结果表明:随着U值的增大,对于Co离子,主自旋方向的t2g和eg态向低能级移动,而次自旋方向的t2g和eg态向高能级移动;O 2p电子态的分布基本不随U变化.能带结构表明,U大约在78eV之间时,SrCoO3由金属性转变为半金属性.U值小于7eV时,Co离子的磁矩随着U值的增大几乎成线性增大,而当U大于7eV后基本保持不变.结合实验结果,本文认为U取8eV时得到的计算结果更为合理,Co离子的磁矩为3.19в,且SrCoO3表现出半金属特性.
    Using density functional calculations within the generalized gradient approximation and Hubbard U framework, the electronic and the magnetic properties of SrCoO3 are investigated. The result shows that the spin-up t2g and eg states of Co shift toward the lower energy with the increase of the U value, whereas the spin-down t2g and eg states of Co shift toward the higher energy. The O 2p state almost does not shift with the increase of U value. The electronic structure of SrCoO3 changes from metal state into half-metal state around U of 7-8 eV. The magnetic moment of Co ions increases linearly with U increasing for U 7.0 eV, and almost does not change for U 8.0 eV. Compared with the experimental results, U = 8.0 eV is thought to be suited for the study of SrCoO3. The result shows that with U = 8.0 eV, the magnetic moment on Co site is 3.19 B and SrCoO3 has the half-metallic nature.
    • 基金项目: 国家自然科学基金(批准号: 10974096)和国家自然科学基金青年科学基金(批准号: 10904070)资助的课题.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 10974096) and the Young Scientists Fund of the National Natural Science Foundation of China (Grant No. 10904070).
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    Pickett W E, Singh D J 1996 Phys. Rev. B 53 1146

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    Mahadevan P, Terakura K, Sarma D D 2001 Phys. Rev. Lett. 87066404

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    Popovic Z, Satpathy S 2002 Phys. Rev. Lett. 88 197201

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    Calderon M J, Millis A J, Ahn K H 2003 Phys. Rev. B 68 100401

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    Kresse G, Hafner J 1993 Phys. Rev. B 47 558(R)

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    Kresse G, Hafner J 1994 Phys. Rev. B 49 14251

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    Blochl P E 1994 Phys. Rev. B 50 17953

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    Anisimov V I, Solovyev V I, Korotin MA, Czyzyk MT, Sawatzky G A 1993 Phys. Rev. B 48 16929

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    Anisimov V I, Zaanen J, Andersen O K 1991 Phys. Rev. B 4 943

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  • [1]

    Yin H Q, Zhou J S, Zhou J P, Dass R, McDevitt J T, GoodenoughJ B 1999 Appl. Phys. Lett. 75 2812

    [2]

    Tomioka Y, Okuda T, Okimoto Y, Kumai R, Kobayashi K I, TokuraY 2000 Phys. Rev. B 61 422

    [3]

    Yuan C L, Liu X Y, Huang J Y, Zhou C R, Xu JW2011 Acta Phys.Sin. 60 025201 (in Chinese) [袁昌来, 刘心宇, 黄静月, 周昌荣, 许积文 2011 物理学报 60 025201]

    [4]

    Shang J, Zhang H, Cao M G, Zhang P X 2011 Acta Phys. Sin. 60016802 (in Chinese) [尚杰, 张辉, 曹明刚, 张鹏翔 2011 物理学报 60 016802]

    [5]

    Hu N, Liu Y, Cheng L, Shi J, Xiong R 2011 Acta Phys. Sin. 60017503 (in Chinese) [胡妮, 刘雍, 程莉, 石兢, 熊锐 2011 物理学报 60 017503]

    [6]

    Wu H P, Deng K M, Tan W S, Xiao C Y, Hu F L, Li Q X 2009Chin. Phys. B 18 5008

    [7]

    Zhao J B, Du H L, Qu S B, Zhang H M, Xu Z 2011 Chin. Phys.B 20 067701

    [8]

    Shao Z, Yang W, Cong Y, Dong H, Tong J, Xiong G 2000 J.Membr. Sci. 172 177

    [9]

    Suzuki T, Jasiniski P, Petrovsky V 2004 J. Electrochem. Soc. 151A1473

    [10]

    Suzuki T, Jasiniski P, Anderson H U 2004 J. Electrochem. Soc.151 A1678

    [11]

    Gryaznov D, Evarestov R A, Maier J 2010 Phys. Rev. B 82224301

    [12]

    Bezdicka P, Wattiaux A, Grenier J C, Pouchard M, HagenmullerP 1993 Z. Anorg. Allg. Chem. 619 7

    [13]

    Kawasaki S, Takano M, Takeda Y 1996 J. Solid State Chem. 121174

    [14]

    Balamurugan S, Yamaura K, Karki A B, Young D P, Arai M, Muromachi E T 2006 Phys. Rev. B 74 172406

    [15]

    Jaya S M, Jagadish R, Rao R S, Asokamani R 1991 Phys. Rev. B43 13274

    [16]

    Takeda T, Watanabe T, Komura S, Fujii H 1987 J. Phys. Soc. Jpn.56 731

    [17]

    Zhuang M, Zhang W Y, Hu A, Ming N B 1998 Phys. Rev. B 5713655

    [18]

    Taguchi H, Shimada M, Koizumi M 1978 Mater. Res. Bull. 131225

    [19]

    Kruidhof H, Bouwmeester H J M, Doorn R H E, Burggraaf A J1993 Solid State Ionics 63 816

    [20]

    Satpathy S, Popovic Z S, Vukajlovic F R 1996 Phys. Rev. Lett.76 960

    [21]

    Sarma D D, Shanthi N, Barman S R, Hamada N, Sawada H TerakuraK 1995 Phys. Rev. Lett. 75 1126

    [22]

    Pickett W E, Singh D J 1996 Phys. Rev. B 53 1146

    [23]

    Mahadevan P, Terakura K, Sarma D D 2001 Phys. Rev. Lett. 87066404

    [24]

    Popovic Z, Satpathy S 2002 Phys. Rev. Lett. 88 197201

    [25]

    Calderon M J, Millis A J, Ahn K H 2003 Phys. Rev. B 68 100401

    [26]

    Wang J, Zhang W Y, Xing D Y 2002 J. Phys. Condens. Matter14 4659

    [27]

    Kresse G, Hafner J 1993 Phys. Rev. B 47 558(R)

    [28]

    Kresse G, Hafner J 1994 Phys. Rev. B 49 14251

    [29]

    Blochl P E 1994 Phys. Rev. B 50 17953

    [30]

    Anisimov V I, Solovyev V I, Korotin MA, Czyzyk MT, Sawatzky G A 1993 Phys. Rev. B 48 16929

    [31]

    Anisimov V I, Zaanen J, Andersen O K 1991 Phys. Rev. B 4 943

    [32]

    Potze R H, Sawatzky G A 1995 Phys. Rev. B 51 11501

    [33]

    Anisimov V I, Zaanen J, Andersen O K 1991 Phys. Rev. B 44 943

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  • 被引次数: 0
出版历程
  • 收稿日期:  2011-04-13
  • 修回日期:  2011-06-12
  • 刊出日期:  2012-03-15

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