| First-principles study of the （001） surface of cubic PbHfO3 and BaHfO3 |
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| 引用本文： | 倪广鑫,王渊旭.First-principles study of the （001） surface of cubic PbHfO3 and BaHfO3[J].中国物理 B,2009,18(3):1194-1200. |
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| 作者姓名： | 倪广鑫 王渊旭 |
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| 作者单位： | Institute of Computational Materials Science, School of
Physics and
Electronics, Henan University, Kaifeng 475004, China;Institute of Computational Materials Science, School of
Physics and
Electronics, Henan University, Kaifeng 475004, China |
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| 基金项目： | 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.
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| 关 键 词： | solid surface structure first-principles calculation electronic structure |
First-principles study of the (001) surface of cubic PbHfO3 and BaHfO3 |
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| Ni Guang-Xin and Wang Yuan-Xu.First-principles study of the (001) surface of cubic PbHfO3 and BaHfO3[J].Chinese Physics B,2009,18(3):1194-1200. |
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| Authors: | Ni Guang-Xin and Wang Yuan-Xu |
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| Institution: | Institute of Computational Materials Science, School of
Physics and
Electronics, Henan University, Kaifeng 475004, China |
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| 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. |
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| Keywords: | solid surface structure first-principles calculation electronic structure |
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