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YFeO3的电子结构和光学性质的第一性原理研究

宋庆功 刘立伟 赵辉 严慧羽 杜全国

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YFeO3的电子结构和光学性质的第一性原理研究

宋庆功, 刘立伟, 赵辉, 严慧羽, 杜全国

First-principles study on the electronic structure and optical properties of YFeO3

Song Qing-Gong, Liu Li-Wei, Zhao Hui, Yan Hui-Yu, Du Quan-Guo
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  • 稀土正铁氧体YFeO3呈正交钙钛矿结构,其晶体和纳米晶材料在电极材料、传感器和光催化领域具有重要的应用价值.用平面波赝势方法,采用广义梯度近似、改进的Perdew-Burke-Emzerhof交换-关联势、实空间超软赝势计算方案,研究了YFeO3晶体的几何结构、电子结构和光学性质. 计算得到的晶格参量与报道的实验结果一致.通过对能带结构、态密度、介电函数、吸收系数和光电导率的计算和分析, 确定YFeO3是直接能隙半导体,能隙Eg约为2.22 eV,阐明了YFeO3晶体和纳米晶具有较好的可见光催化性能.
    Rare-earth orthoferrites (such as YFeO3) with orthorhombic perovskite-type structure are promising candidates in the fields of electrode materials, gas sensors and photocatalysts. The geometric structure, the electronic structure and the optical properties of YFeO3 crystal are investigated by using the plane-wave pseudo-potential method, with the scheme of generalized gradient approximation, revised Perdew-Burke-Emzerhof exchange-correlation potential and ultrasoft pseudopotential. The obtained lattice parameters are in good accordance with experimental results reported. The results confirm that YFeO3 crystal is a direct semiconductor with a gap (Eg) of about 2.22 eV, based on the analyses about band structure, density of state, dielectric function, absorption coefficient, and photoconductivity. It is clarified that YFeO3 crystal and nanocrystalline possess good photocatalytic activities for visible light.
    • 基金项目: 国家自然科学基金(批准号: 60979008)和中央高校基本科研业务费专项资金(批准号: ZXH2010D014)资助的课题.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 60979008) and the Fundamental Research Funds for the Central Universities, China (Grant No. ZXH2010D014).
    [1]

    Li J G, Kou X L, Qin Y, He H Y 2002 J. Appl. Phys. 92 7504

    [2]

    Yang Z, Huang Y, Dong B, Li H L 2006 Mater. Res. Bull. 41 274

    [3]

    Mih N Q 1993 J. Am. Ceram. Soc. 76 563

    [4]

    Toan N N, Saukko S, Lantto V 2003 Physica B 327 279

    [5]

    Niu X S, Du W M, Du W P 2004 Sens. Actuators B 99 399

    [6]

    Martinelli G, Carotta M C, Ferroni M, Sadaoka Y, Traversa E 1999 Sens. Actuators B 55 99

    [7]

    Didosyan Y S, Hauser H, Nicolics J 2000 Sens. Actuators A 81 263

    [8]

    Didosyan Y S, Hauser H, Reider G A, Toriser W 2004 J. Appl. Phys. 95 7339

    [9]

    Scola J, Boullay P, Noun W, Popova E, Dumont Y, Fouchet A, Keller N 2011 J. Appl. Phys. 110 043928

    [10]

    Yamaguchi K, Nakajima M, Suemoto T 2010 Phys. Rev. Lett. 105 237201

    [11]

    Wu A H, Shen H, Xu J Y, Chu Y Q, Zhang A Q, Ge Z W 2008 J. Magn. Mater. Devices 39 1(in Chinese) [武安华, 申慧, 徐家跃, 储耀卿, 张爱琼, 葛增伟 2008 磁性材料及器件 39 1]

    [12]

    Aichele T, Lorenz A, Hergt R, Gornert P 2003 Cryst. Res. Technol. 38 575

    [13]

    Didosyan Y S, Hauser H, Wlfmayer H, Nicolics J, Fulmek P 2003 Sens. Actuators A 106 168

    [14]

    Schmool D S, Keller N, Guyot M, Krishnan R, Tessier M 1999 J. Appl. Phys. 86 5712

    [15]

    Butler M A, Ginley D S, Eibschutz M 1977 J. Appl. Phys. 48 3070

    [16]

    Wu L, Yu J C, Zhang L Z, Wang X C, Li S K 2004 J. Solid States Chem. 177 3666

    [17]

    Lü X M, Xie J M , Shu H M, Liu J, Yin C Q, Lin J M 2007 Mater. Sci. Eng. B 138 289

    [18]

    Chen X, Liang S J, Bi J H, Gao J, Wu L 2009 Chin. J. Inorg. Chem. 25 1922 (in Chinese) [陈旬, 梁诗景, 毕进红, 高剑, 吴棱 2009 无机化学学报 25 1922]

    [19]

    Wang W C, Li S, Wen Y Y, Gong M C, Zhang L ,Yao Y L, Chen Y Q 2008 Acta Phys.-Chim. Sin. 24 1761 (in Chinese) [王唯诚, 李硕, 温怡芸, 龚茂初, 张磊, 姚艳玲, 陈耀强 2008 物理化学学报 24 1761]

    [20]

    Lü X M, Shu H M, Liu J, Lü P, Ding J L, Xie J M 2009 J. Chinese Rare Earth Soc. 27 218 (in Chinese) [吕晓萌, 舒火明, 刘军, 吕平, 丁建林, 谢吉民 2009 中国稀土学报 27 218]

    [21]

    Pinkas J, Reichlova V, Serafimidisova A, Moravec Z, Zboril R, Jancik D, Bezdicka P 2010 J. Phys. Chem. C 114 13557

    [22]

    Boulay B D, Maslen E N, Streltsov V A 1995 Acta Cryst. B 51 921

    [23]

    Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens. Matter 14 2717

    [24]

    Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244

    [25]

    Vanderbilt D 1990 Phys. Rev. B 41 7892

    [26]

    Shen H, Xu J Y, Wu A H, Zhao J T, Shi M L 2009 Mater. Sci. Eng. B 157 77

    [27]

    Maiti R, Basu S, Chakravorty D 2009 J. Magn. Magn. Mater. 321 3274

    [28]

    Scola J, Noun W, Popova E, Fouchet A, Dumont Y, Keller N 2010 Phys. Rev. B 81 174409

    [29]

    Huang D, Shao Y Z, Chen D H, Guo J, Li G X 2008 Acta Phys. Sin. 57 1078 (in Chinese) [黄丹, 邵元智, 陈弟虎, 郭进, 黎光旭 2008 物理学报 57 1078]

    [30]

    Levine Z H, Allan D C 1991 Phys. Rev. B 43 4187

    [31]

    Goubin F, Montardi Y, Deniard P, Rocquefelte X, Brec R, Jobic S 2004 J. Solid State Chem. 177 89

  • [1]

    Li J G, Kou X L, Qin Y, He H Y 2002 J. Appl. Phys. 92 7504

    [2]

    Yang Z, Huang Y, Dong B, Li H L 2006 Mater. Res. Bull. 41 274

    [3]

    Mih N Q 1993 J. Am. Ceram. Soc. 76 563

    [4]

    Toan N N, Saukko S, Lantto V 2003 Physica B 327 279

    [5]

    Niu X S, Du W M, Du W P 2004 Sens. Actuators B 99 399

    [6]

    Martinelli G, Carotta M C, Ferroni M, Sadaoka Y, Traversa E 1999 Sens. Actuators B 55 99

    [7]

    Didosyan Y S, Hauser H, Nicolics J 2000 Sens. Actuators A 81 263

    [8]

    Didosyan Y S, Hauser H, Reider G A, Toriser W 2004 J. Appl. Phys. 95 7339

    [9]

    Scola J, Boullay P, Noun W, Popova E, Dumont Y, Fouchet A, Keller N 2011 J. Appl. Phys. 110 043928

    [10]

    Yamaguchi K, Nakajima M, Suemoto T 2010 Phys. Rev. Lett. 105 237201

    [11]

    Wu A H, Shen H, Xu J Y, Chu Y Q, Zhang A Q, Ge Z W 2008 J. Magn. Mater. Devices 39 1(in Chinese) [武安华, 申慧, 徐家跃, 储耀卿, 张爱琼, 葛增伟 2008 磁性材料及器件 39 1]

    [12]

    Aichele T, Lorenz A, Hergt R, Gornert P 2003 Cryst. Res. Technol. 38 575

    [13]

    Didosyan Y S, Hauser H, Wlfmayer H, Nicolics J, Fulmek P 2003 Sens. Actuators A 106 168

    [14]

    Schmool D S, Keller N, Guyot M, Krishnan R, Tessier M 1999 J. Appl. Phys. 86 5712

    [15]

    Butler M A, Ginley D S, Eibschutz M 1977 J. Appl. Phys. 48 3070

    [16]

    Wu L, Yu J C, Zhang L Z, Wang X C, Li S K 2004 J. Solid States Chem. 177 3666

    [17]

    Lü X M, Xie J M , Shu H M, Liu J, Yin C Q, Lin J M 2007 Mater. Sci. Eng. B 138 289

    [18]

    Chen X, Liang S J, Bi J H, Gao J, Wu L 2009 Chin. J. Inorg. Chem. 25 1922 (in Chinese) [陈旬, 梁诗景, 毕进红, 高剑, 吴棱 2009 无机化学学报 25 1922]

    [19]

    Wang W C, Li S, Wen Y Y, Gong M C, Zhang L ,Yao Y L, Chen Y Q 2008 Acta Phys.-Chim. Sin. 24 1761 (in Chinese) [王唯诚, 李硕, 温怡芸, 龚茂初, 张磊, 姚艳玲, 陈耀强 2008 物理化学学报 24 1761]

    [20]

    Lü X M, Shu H M, Liu J, Lü P, Ding J L, Xie J M 2009 J. Chinese Rare Earth Soc. 27 218 (in Chinese) [吕晓萌, 舒火明, 刘军, 吕平, 丁建林, 谢吉民 2009 中国稀土学报 27 218]

    [21]

    Pinkas J, Reichlova V, Serafimidisova A, Moravec Z, Zboril R, Jancik D, Bezdicka P 2010 J. Phys. Chem. C 114 13557

    [22]

    Boulay B D, Maslen E N, Streltsov V A 1995 Acta Cryst. B 51 921

    [23]

    Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens. Matter 14 2717

    [24]

    Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244

    [25]

    Vanderbilt D 1990 Phys. Rev. B 41 7892

    [26]

    Shen H, Xu J Y, Wu A H, Zhao J T, Shi M L 2009 Mater. Sci. Eng. B 157 77

    [27]

    Maiti R, Basu S, Chakravorty D 2009 J. Magn. Magn. Mater. 321 3274

    [28]

    Scola J, Noun W, Popova E, Fouchet A, Dumont Y, Keller N 2010 Phys. Rev. B 81 174409

    [29]

    Huang D, Shao Y Z, Chen D H, Guo J, Li G X 2008 Acta Phys. Sin. 57 1078 (in Chinese) [黄丹, 邵元智, 陈弟虎, 郭进, 黎光旭 2008 物理学报 57 1078]

    [30]

    Levine Z H, Allan D C 1991 Phys. Rev. B 43 4187

    [31]

    Goubin F, Montardi Y, Deniard P, Rocquefelte X, Brec R, Jobic S 2004 J. Solid State Chem. 177 89

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  • 收稿日期:  2011-07-27
  • 修回日期:  2012-05-28
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