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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.
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Keywords:
- YFeO3 /
- first-principles /
- electronic structure /
- optical property
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[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
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[9] Scola J, Boullay P, Noun W, Popova E, Dumont Y, Fouchet A, Keller N 2011 J. Appl. Phys. 110 043928
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[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]
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[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
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[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 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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[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 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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