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BiTiO3 of C1 C1 structure is found to be the most stable phase according to our first-principles calculations for nine possible structures, with corresponding optimized crystal parameters of a=b=5.606 Å, c=9.954 Å; α=β=105.1°, γ=61.2°. Subsequently, we have investigated the electronic and optical properties of BiTiO3 in C1C1 structure. It is found that BiTiO3 is a semiconductor with an indirect band gap with its energy band near Fermi level being dominated by O-2p and Ti-3d levels. Additionally, the dielectric function, refractive index, and reflectivity of BiTiO3 are also calculated, and it is shown that the optical properties of BiTiO3 are nearly isotropic.
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Keywords:
- BiTiO3 /
- electronic structure /
- optical property /
- first-principles
[1] Yang X W, Yan Y P, Han L X, Zeng Y W 2011 Journal of Nanjing University of Technology (Natural Science Edition) 33 41 (in Chinese) [杨晓伟, 阎玉萍, 韩龙祥, 曾燕伟 2011 南京工业大学学报(自然科学版) 33 41]
[2] Xu X H, Yao W F, Zhang Y, Zhou A Q, Hou Y, Wang M 2005 Acta Chim. Sin. 63 5 (in Chinese) [许效红, 姚伟峰, 张寅, 周爱秋, 侯云, 王民 2005 化学学报 63 5]
[3] Wei W, Dai Y, Huang B B 2009 J. Phys. Chem. C 113 5658
[4] Murugesan S K, Muhammad N H, Yanfa Y, Mowafak M J, Vaidyanathan S 2010 J. Phys. Chem. C 114 10598
[5] Du X F, Chen I W 1998 J. Am. Ceram. Soc. 81 3253
[6] Shoji K, Uehara Y, Sakata K 1996 Jpn. J. Appl. Phys. 35 5126
[7] Takahashi M, Noguchi Y J, Miyayama M 2002 Jpn. J. Appl. Phys. 41 7053
[8] Luo Z F, Chen X Y, Tang J J, Lin S Y, Fan M H, Zhao Y J 2013 J. Synth. Cryst. 42 2188 (in Chinese) [骆最芬, 陈星源, 汤家俊, 林诗源, 范梦慧, 赵宇军 2013 人工晶体学报 42 2188]
[9] He C, Ma Z J, Sun B Z, Sa R J, Wu K C 2015 J. Alloys Compd. 623 393
[10] Sharan A, An I, Chen C, Collins R W, Lettieri J, Jia Y F, Schlom D G, Gopalan V 2003 Appl. Phys. Lett. 83 5169
[11] Li C L, Wang Z Q, Wang C Y 2011 Physica B 406 2028
[12] Bensaid D, Benkhettou N E, Kourdassi A 2011 J. Modern Phys. 2 642
[13] Haislmaier R C, Podraza N J, Denev S, Melville A, Schlom D G, Gopalan V 2013 Appl. Phys. Lett. 103 031906
[14] Milman V, Refson K, Clark S J, Pickard C J, Yates J R, Gao S P, Hasnip P J, Probert M I J, Perlov A, Segall M D 2010 J. Mol. Struct.: Theochem. 954 22
[15] Yang C Y, Zhang R, Zhang L M, Ke X W 2012 Acta Phys. Sin. 61 077702 (in Chinese) [杨春燕, 张蓉, 张莉民, 可祥伟 2012 61 077702]
[16] Vanderbilt D 1990 Phys. Rev. B 41 7892
[17] Luo Z F, Chen X Y, Lin S Y, Zhao Y J 2013 Acta Phys. Sin. 62 053102 (in Chinese) [骆最芬, 陈星源, 林诗源, 赵宇军 2013 62 053102]
[18] Zhang Z, Wu P, Chen L 2010 Appl. Phys. Lett. 96 232906
[19] Wang L, Maxisch T, Ceder G 2006 Phys. Rev. B 73 195107
[20] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 518
[21] Zhao L K, Zhao E J, Wu Z J 2013 Acta Phys. Sin. 62 046201 (in Chinese) [赵立凯, 赵二俊, 武志坚 2013 62 046201]
[22] Lu C L, Zhang L, Zhang Y W, Liu S Y, Mei Y 2015 Chin. Phys. B 24 017501
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[1] Yang X W, Yan Y P, Han L X, Zeng Y W 2011 Journal of Nanjing University of Technology (Natural Science Edition) 33 41 (in Chinese) [杨晓伟, 阎玉萍, 韩龙祥, 曾燕伟 2011 南京工业大学学报(自然科学版) 33 41]
[2] Xu X H, Yao W F, Zhang Y, Zhou A Q, Hou Y, Wang M 2005 Acta Chim. Sin. 63 5 (in Chinese) [许效红, 姚伟峰, 张寅, 周爱秋, 侯云, 王民 2005 化学学报 63 5]
[3] Wei W, Dai Y, Huang B B 2009 J. Phys. Chem. C 113 5658
[4] Murugesan S K, Muhammad N H, Yanfa Y, Mowafak M J, Vaidyanathan S 2010 J. Phys. Chem. C 114 10598
[5] Du X F, Chen I W 1998 J. Am. Ceram. Soc. 81 3253
[6] Shoji K, Uehara Y, Sakata K 1996 Jpn. J. Appl. Phys. 35 5126
[7] Takahashi M, Noguchi Y J, Miyayama M 2002 Jpn. J. Appl. Phys. 41 7053
[8] Luo Z F, Chen X Y, Tang J J, Lin S Y, Fan M H, Zhao Y J 2013 J. Synth. Cryst. 42 2188 (in Chinese) [骆最芬, 陈星源, 汤家俊, 林诗源, 范梦慧, 赵宇军 2013 人工晶体学报 42 2188]
[9] He C, Ma Z J, Sun B Z, Sa R J, Wu K C 2015 J. Alloys Compd. 623 393
[10] Sharan A, An I, Chen C, Collins R W, Lettieri J, Jia Y F, Schlom D G, Gopalan V 2003 Appl. Phys. Lett. 83 5169
[11] Li C L, Wang Z Q, Wang C Y 2011 Physica B 406 2028
[12] Bensaid D, Benkhettou N E, Kourdassi A 2011 J. Modern Phys. 2 642
[13] Haislmaier R C, Podraza N J, Denev S, Melville A, Schlom D G, Gopalan V 2013 Appl. Phys. Lett. 103 031906
[14] Milman V, Refson K, Clark S J, Pickard C J, Yates J R, Gao S P, Hasnip P J, Probert M I J, Perlov A, Segall M D 2010 J. Mol. Struct.: Theochem. 954 22
[15] Yang C Y, Zhang R, Zhang L M, Ke X W 2012 Acta Phys. Sin. 61 077702 (in Chinese) [杨春燕, 张蓉, 张莉民, 可祥伟 2012 61 077702]
[16] Vanderbilt D 1990 Phys. Rev. B 41 7892
[17] Luo Z F, Chen X Y, Lin S Y, Zhao Y J 2013 Acta Phys. Sin. 62 053102 (in Chinese) [骆最芬, 陈星源, 林诗源, 赵宇军 2013 62 053102]
[18] Zhang Z, Wu P, Chen L 2010 Appl. Phys. Lett. 96 232906
[19] Wang L, Maxisch T, Ceder G 2006 Phys. Rev. B 73 195107
[20] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 518
[21] Zhao L K, Zhao E J, Wu Z J 2013 Acta Phys. Sin. 62 046201 (in Chinese) [赵立凯, 赵二俊, 武志坚 2013 62 046201]
[22] Lu C L, Zhang L, Zhang Y W, Liu S Y, Mei Y 2015 Chin. Phys. B 24 017501
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