First-Principle Calculation of Elastic Compliance Coefficients for BiFeO<sub>3</sub>
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Bibliographic record
Abstract
The elastic compliance coefficients of PbTiO 3 with/without geometric optimization are firstly calculated by using density-functional theory (DFT) under different exchange correlation functions. It is found that the best results are not obtained by LDA/CA-PZ and optimized structure although these induce the nearest lattice constants to experimental ones, however, the results of PbTiO 3 without geometry optimization under GGA/PW91 function are in great consistent with the experimental data. Based on the same calculating method of PbTiO 3 , the elastic compliance coefficients for BiFeO 3 are obtained. And the data are compared with previous results predicted by fitting experimental data to Landau-type phenomenological theory, which possessing the difference of an order of magnitude with our data.
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| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
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