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Based on density functional first principles method, the defect properties in tetragonal BaTiO3 have been studied. The results showed that the formation energies of neutral Ti vacancy and partial Schottky defect 2V3-Ti+3V2+Oare the lowest under oxygen-rich condition; while under reducing condition oxygen vacancy becomes the primary defect. The calculated full Schottky formation energy is higher than that obtained in the cubic phase, which may be the result of the strong hybridization between the Ti-O bonds. The hybridization is also responsible for the Frenkel formation energy of Ti. The defect-interactions are important when dealing with Schottky defects.
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Keywords:
- defect /
- first-principles /
- BaTiO3
[1] ［1］Lines M E, Glass A M 1977 Principles and Applications of Ferroelectrics and Related Materials (Oxford: Clarendon Press)
[2] ［2］Scott J F 2000 Ferroelectric Memories (Berlin: Springer-Verlag)
[3] ［3］Dawber M, Rabe K M, Scott J F 2005 Rev. Mod. Phys. 77 1083
[4] ［4］Woodward D I, Reaney I M, Yang G Y, Dickey E C, Randall C A 2004 Appl. Phys. Lett. 84 4650
[5] ［5］He Y J, Ma X K, Gui Z L, Li L T 1998 Acta. Phys. Sin. 47 146 (in Chinese) ［何元金、 马兴坤、 桂治轮、 李龙土 1998 47 146］
[6] ［6］Xue W D, Chen Z Y, Yang C, Li Y R 2005 Acta. Phys. Sin. 54 857 (in Chinese)［薛卫东、 陈召勇、 杨春、 李言荣 2005 54 857］
[7] ［7］Ni J G, Liu N, Yang G L, Zhang X 2008 Acta. Phys. Sin. 57 4434 (in Chinese) ［倪剑刚、 刘诺、 杨果来、 张曦 2008 57 4434］
[8] ［8］Moriwake H 2004 Int. J. Quantum Chem. 99 824
[9] ［9］Lee H S, Mizoguchi T, Yamamoto T, Kang S J L, Ikuhara Y 2007 Acta. Mater. 55 6535
[10] ］Kresse G, Furthmuller J 1996 Comput. Mater. Sci. 6 15
[11] ］Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[12] ］Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[13] ］King-Smith R D, Vanderbilt D 1994 Phys. Rev. B 49 5828
[14] ］Bagayoko D, Zhao G L, Fan J D, Wang J T 1998 Condens. Matter.10 5645
[15] ］Kwei G H, Lawson A C, Billinge S J L, Cheong S W 1993 J. Phys. Chem. 97 2368
[16] ］Astala R, Bristowe P D 2001 Modell. Simul. Mater. Sci. Eng. 9 415
[17] ］Tanaka T, Matsunaga K, Ikuhara Y, Yamamoto T 2003 Phys. Rev. B 68 205213
[18] ］Mattila T, Zunger A 1998 Phys. Rev. B 58 1367
[19] ］Padilla J, Vanderbilt D 1997 Phys. Rev. B 56 1625
[20] ］Zhang S B, Wei S H, Zunger A, Katayama-Yoshida H 1998 Phys. Rev. B 57 9642
[21] ］Donnerberg. H. 1989 Phys. Rev. B 40 11909
[22] ］Lewis G V，Catlow C R A 1986 J. Phys. Chem. Solids. 47 89
[23] ］Man Z Y, Feng X Q 2002 Solid State Commun.123 333
[24] ］West A R 1984 Solid State Chemistry and its Applications (New York: John Wiley and Sons)
[25] ］Lee S, Randall C A, Liu Z K 2008 J. Am. Ceram. Soc. 91 1748
[26] ］Lee S, Liu Z K, Randall C A 2008 J. Am. Ceram. Soc. 91 1753
[27] ］Cohen R E, Krakauer H 1990 Phys. Rev. B 42 6416
[28] ］Lewis G V, Catlow C R A 1983 Radiation Effects 73 307
[29] ］Yamamoto K, Kitanaka Y, Suzuki M, Miyayama M, Noguchi Y, Moriyoshi C, Kuroiwa Y 2007 Appl. Phys. Lett. 91 162909
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[1] ［1］Lines M E, Glass A M 1977 Principles and Applications of Ferroelectrics and Related Materials (Oxford: Clarendon Press)
[2] ［2］Scott J F 2000 Ferroelectric Memories (Berlin: Springer-Verlag)
[3] ［3］Dawber M, Rabe K M, Scott J F 2005 Rev. Mod. Phys. 77 1083
[4] ［4］Woodward D I, Reaney I M, Yang G Y, Dickey E C, Randall C A 2004 Appl. Phys. Lett. 84 4650
[5] ［5］He Y J, Ma X K, Gui Z L, Li L T 1998 Acta. Phys. Sin. 47 146 (in Chinese) ［何元金、 马兴坤、 桂治轮、 李龙土 1998 47 146］
[6] ［6］Xue W D, Chen Z Y, Yang C, Li Y R 2005 Acta. Phys. Sin. 54 857 (in Chinese)［薛卫东、 陈召勇、 杨春、 李言荣 2005 54 857］
[7] ［7］Ni J G, Liu N, Yang G L, Zhang X 2008 Acta. Phys. Sin. 57 4434 (in Chinese) ［倪剑刚、 刘诺、 杨果来、 张曦 2008 57 4434］
[8] ［8］Moriwake H 2004 Int. J. Quantum Chem. 99 824
[9] ［9］Lee H S, Mizoguchi T, Yamamoto T, Kang S J L, Ikuhara Y 2007 Acta. Mater. 55 6535
[10] ］Kresse G, Furthmuller J 1996 Comput. Mater. Sci. 6 15
[11] ］Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[12] ］Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[13] ］King-Smith R D, Vanderbilt D 1994 Phys. Rev. B 49 5828
[14] ］Bagayoko D, Zhao G L, Fan J D, Wang J T 1998 Condens. Matter.10 5645
[15] ］Kwei G H, Lawson A C, Billinge S J L, Cheong S W 1993 J. Phys. Chem. 97 2368
[16] ］Astala R, Bristowe P D 2001 Modell. Simul. Mater. Sci. Eng. 9 415
[17] ］Tanaka T, Matsunaga K, Ikuhara Y, Yamamoto T 2003 Phys. Rev. B 68 205213
[18] ］Mattila T, Zunger A 1998 Phys. Rev. B 58 1367
[19] ］Padilla J, Vanderbilt D 1997 Phys. Rev. B 56 1625
[20] ］Zhang S B, Wei S H, Zunger A, Katayama-Yoshida H 1998 Phys. Rev. B 57 9642
[21] ］Donnerberg. H. 1989 Phys. Rev. B 40 11909
[22] ］Lewis G V，Catlow C R A 1986 J. Phys. Chem. Solids. 47 89
[23] ］Man Z Y, Feng X Q 2002 Solid State Commun.123 333
[24] ］West A R 1984 Solid State Chemistry and its Applications (New York: John Wiley and Sons)
[25] ］Lee S, Randall C A, Liu Z K 2008 J. Am. Ceram. Soc. 91 1748
[26] ］Lee S, Liu Z K, Randall C A 2008 J. Am. Ceram. Soc. 91 1753
[27] ］Cohen R E, Krakauer H 1990 Phys. Rev. B 42 6416
[28] ］Lewis G V, Catlow C R A 1983 Radiation Effects 73 307
[29] ］Yamamoto K, Kitanaka Y, Suzuki M, Miyayama M, Noguchi Y, Moriyoshi C, Kuroiwa Y 2007 Appl. Phys. Lett. 91 162909
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