中国物理B ›› 2009, Vol. 18 ›› Issue (3): 1194-1200.doi: 10.1088/1674-1056/18/3/059

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

First-principles study of the (001) surface of cubic PbHfO3 and BaHfO3

倪广鑫, 王渊旭   

  1. Institute of Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004, China
  • 修回日期:2008-08-12 出版日期:2009-03-20 发布日期:2009-03-20
  • 基金资助:
    Project supported by the Natural Science Foundation of Henan University, China (Grant No 07ZRZD005) and the Foundation of Science and Technology Department of Henan Province, China (Grant No 082300410010).

First-principles study of the (001) surface of cubic PbHfO3 and BaHfO3

Ni Guang-Xin(倪广鑫) and Wang Yuan-Xu(王渊旭)†   

  1. Institute of Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004, China
  • Revised:2008-08-12 Online:2009-03-20 Published:2009-03-20
  • Supported by:
    Project supported by the Natural Science Foundation of Henan University, China (Grant No 07ZRZD005) and the Foundation of Science and Technology Department of Henan Province, China (Grant No 082300410010).

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摘要： Using first-principles techniques, we investigate the (001) surfaces of cubic PbHfO3 (PHO) and BaHfO3 (BHO) terminated with both AO (A=Pb and Ba) and HfO2. Surface structure, partial density of states, band structure, and surface energy are obtained. The BaO surface is found to be similar to its counterpart in BHO. For the HfO2-terminated surface of cubic PHO, the largest relaxation appears on the second-layer atoms but not on the first-layer ones. The analysis of the structure relaxation parameters reveals that the rumpling of the (001) surface for PHO is stronger than that for BHO. The surface thermodynamic stability is explored, and it is found that both the PbO- and the BaO-terminated surfaces are more stable than the HfO2-terminated surfaces for PHO and BHO, respectively. The surface energy calculations show that the (001) surface of PHO is more easily constructed than that of BHO.

Abstract: Using first-principles techniques, we investigate the (001) surfaces of cubic PbHfO3 (PHO) and BaHfO3 (BHO) terminated with both AO (A=Pb and Ba) and HfO2. Surface structure, partial density of states, band structure, and surface energy are obtained. The BaO surface is found to be similar to its counterpart in BHO. For the HfO2-terminated surface of cubic PHO, the largest relaxation appears on the second-layer atoms but not on the first-layer ones. The analysis of the structure relaxation parameters reveals that the rumpling of the (001) surface for PHO is stronger than that for BHO. The surface thermodynamic stability is explored, and it is found that both the PbO- and the BaO-terminated surfaces are more stable than the HfO2-terminated surfaces for PHO and BHO, respectively. The surface energy calculations show that the (001) surface of PHO is more easily constructed than that of BHO.

Key words: solid surface structure, 　first-principles calculation, electronic structure

中图分类号:  (Surface states, band structure, electron density of states)

  • 73.20.At
68.35.Md (Surface thermodynamics, surface energies) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.Ps (Other inorganic compounds)