第一性原理计算钛酸铅A位掺杂对其负热膨胀性的影响

doi:10.3866/PKU.WHXB201405281

Abstract

Abstract:

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.

Key words: Density function theory, Negative thermal expansion, PbTiO₃, Density of states, Structure calculation

MSC2000:

O641

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 Phys. -Chim. Sin., 2014, 30(8): 1432-1436.

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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