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Acta Metall Sin  2009, Vol. 45 Issue (2): 217-222    DOI:
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FIRST–PRINCIPLE ANALYSYS ON FINE STRUCTURE OF Pb0.5Sr0.5TiO3
ZHANG Weihu 1;2;3; ZHANG Fuchun 1;2;3; ZHANG Zhiyong 4; YAN Junfeng 4
1. Xi’an Institute of Optics and Precision Mechanics; Chinese Academy of Sciences; Xi’an 710068
2. Graduate University of Chinese Academy of Sciences; Beijing 100039
3. College of Physics & Electronic Information; Yan’an University; Yan’an 716000
4. Information Science and Technology Institution; Northwest University; Xi’an 710127
Cite this article: 

ZHANG Weihu ZHANG Fuchun ZHANG Zhiyong YAN Junfeng . FIRST–PRINCIPLE ANALYSYS ON FINE STRUCTURE OF Pb0.5Sr0.5TiO3. Acta Metall Sin, 2009, 45(2): 217-222.

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Abstract  

The electronic structures and properties of Pb0.5Sr0.5TiO3 (PST) were calculated by the plane wave ultra–soft pseudo–potential and virtual crystal approximate (VCA) technologies based upon the density function theory (DFT) within the general gradient approximation. The changed trend of the total energy of PST solid solution was analyzed, and the equilibrium configuration of A–site cations (Pb and Sr) in the ferroelectric phase was determined. The calculated results revealed that the energy of PST appeared minimum when the off–center displacement of Ti atom was up to
0.012 nm along (001) direction. The strong hybridization between O 2p and Ti 3d and part hybridizations between O—Pb and O—Sr showed an increase in the distortion of TiO6 octahedron and a reduce in the system total energy, which led to the formation of ferroelectric domains.

Key words:  Pb0.5Sr0.5TiO3 (PST)      fine structure      ferroelectric      first--principle      virtual crystal approximation (VCA)     
Received:  30 June 2008     
ZTFLH: 

O641

 
Fund: 

Supported by Special Foundation of Education Department of Shaanxi Province (No.08JK487)

URL: 

https://www.ams.org.cn/EN/     OR     https://www.ams.org.cn/EN/Y2009/V45/I2/217

[1] Kang D H, Kim J H, Park J H, Yoon K H. Mater Res Bull, 2001; 36: 265
[2] Chung H J, Woo S I. J Vac Sci Technol, 2001; 19B: 275
[3] Kim G H, Kim K T, Kim D P, Kim C I. Thin Solid Films, 2004; 447–448: 688
[4] Hamata Y. J Electron Ceram Jpn, 1988; 19: 3
[5] Cohen R E. Nature, 1992; 358: 136
[6] Bungaro C, Rabe K M. Phys Rev, 2005; 71B: 035420
[7] Iniguez J, Vanderbilt D, Bellaiche L, Vanderbilt D, Bellaiche L. Phys Rev, 2003; 67B: 224107
[8] Peng Y P, Wang Y X, Zhang L, Zhang P L, Zhong W L. Acta Phys Sin, 2000; 49: 1140
(彭毅萍, 王渊序, 张 磊, 张沛霖, 钟维烈. 物理学报, 2000; 49: 1140)
[9] Wang Y X, Zhong W L, Wang C L, Zhang P L. Acta Phys Sin, 2002; 51: 171
(王渊旭, 钟维烈, 王春雷, 张沛霖. 物理学报, 2002; 51: 171)
[10] Kang H D, Kim J H, Park J H, Yoon K H. Mater Res Bull, 2001; 36: 265
[11] Jain A, Majumder S B, Guo R, Bhalla A S, Katiyar R S. Mater Lett, 2002; 56: 692
[12] Kim K T, Kim C I. Thin Solid Films, 2002; 420–421: 544
[13] Segall M D, Lindan P J D, Probert M J. J Phys Condens Matter, 2002; 14: 2717
[14] Marlo M. Phys Rev, 2000; 62B: 2899
[15] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J. Phys Rev, 1992; 46B: 66713
[16] Somiya Y, Bhalla A S, Eric L. Cross Int J Inorg Mater, 2001; 3: 709
[17] Xing X, Chen J, Deng J X, Liu G. J Alloys Compd, 2003; 360: 286
[18] Burstein E. Phys Rev, 1954; 93: 632
[19] Cohen R E, Krakauer H. Phys Rev, 1990; 42B: 6416

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