Citation: WANG Fang-Fang, CAO Zhan-Min, CHEN Jun, XING Xian-Ran. Effects of A-Site Substitutions on Negative Thermal Expansion in PbTiO₃ fromFirst-Principles Calculations[J]. Acta Physico-Chimica Sinica, ;2014, 30(8): 1432-1436. doi: 10.3866/PKU.WHXB201405281 shu

Effects of A-Site Substitutions on Negative Thermal Expansion in PbTiO₃ fromFirst-Principles Calculations

1.
1. Department of Physical Chemistry, School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing 100083, P. R. China;
2. Department of Nonferrous Metallurgy, School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing 100083, P. R. China

Received Date: 17 March 2014
Available Online: 28 May 2014
Fund Project:

Recent experimental results have indicated that the negative thermal expansion is a common phenomenon in PbTiO₃-based materials, and that this expansion is affected by various substitutions. Interestingly, Cd substitution in PbTiO₃ has a unique effect compared with other A-site substitutions, in that it enhances negative thermal expansion. Therefore, studying A-site substitution in PbTiO₃, the role of which still remains unclear, would provide a deeper understanding of the nature of the negative thermal expansion of PbTiO₃-based materials. Herein we report the results of structural calculations, densities of states and the minimumelectron densities of Pb_1-xSr_xTiO₃, Pb_1-xBa_xTiO₃, and Pb_1-xCd_xTiO₃ supercells on the basis of chemical bond first-principles calculations. The results demonstrate that the hybridization between Cd―O orbitals is more pronounced than that between Pb―O orbitals, while the bonding between Ba/Sr and O is almost ionic in nature. Cd substitution was found to have an unusual effect in terms of enhancing the average bulk coefficient of thermal expansion in PbTiO₃. In contrast, Ba and Sr substitutions reduce the coefficient. Thus, the covalency in the bonding between the A- site and O in PbTiO₃- based materials is responsible for the enhanced negative thermal expansion.
- Density function theory,
- Negative thermal expansion,
- PbTiO₃,
- Density of states,
- Structure calculation
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Effects of A-Site Substitutions on Negative Thermal Expansion in PbTiO3 fromFirst-Principles Calculations

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Effects of A-Site Substitutions on Negative Thermal Expansion in PbTiO₃ fromFirst-Principles Calculations