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| Main Authors: | , |
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| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2603.05056 |
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| _version_ | 1866910042345701376 |
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| author | Gong, Xuejun Corso, Andrea Dal |
| author_facet | Gong, Xuejun Corso, Andrea Dal |
| contents | We generalize a previously established ab initio approach-originally developed for hexagonal close-packed (hcp) metals-to accommodate solids with both internal and external degrees of freedom. This extension enables the thermodynamic and thermoelastic characterization of insulators, including those with non-vanishing piezoelectric and pyroelectric tensors. Utilizing Density Functional Theory (DFT) and Density Functional Perturbation Theory (DFPT) within the quasi-harmonic approximation, we derive the pressure and temperature dependence of these properties. Specifically, we investigate internal degrees of freedom using two distinct frameworks: the Zero Static Internal Stress Approximation (ZSISA) and Full Free Energy Minimization (FFEM). We then compare these approximations by computing internal and external thermal expansions, as well as temperature-dependent piezoelectric and pyroelectric tensors. Finally, we demonstrate the generalized formalism by calculating the thermodynamic properties of wurtzite ZnO across a broad range of pressures and temperatures. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_05056 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Ab initio quasi-harmonic thermoelasticity, piezoelectricity, and thermoelectricity of polar solids at finite temperature and pressure: Application to wurtzite ZnO Gong, Xuejun Corso, Andrea Dal Materials Science We generalize a previously established ab initio approach-originally developed for hexagonal close-packed (hcp) metals-to accommodate solids with both internal and external degrees of freedom. This extension enables the thermodynamic and thermoelastic characterization of insulators, including those with non-vanishing piezoelectric and pyroelectric tensors. Utilizing Density Functional Theory (DFT) and Density Functional Perturbation Theory (DFPT) within the quasi-harmonic approximation, we derive the pressure and temperature dependence of these properties. Specifically, we investigate internal degrees of freedom using two distinct frameworks: the Zero Static Internal Stress Approximation (ZSISA) and Full Free Energy Minimization (FFEM). We then compare these approximations by computing internal and external thermal expansions, as well as temperature-dependent piezoelectric and pyroelectric tensors. Finally, we demonstrate the generalized formalism by calculating the thermodynamic properties of wurtzite ZnO across a broad range of pressures and temperatures. |
| title | Ab initio quasi-harmonic thermoelasticity, piezoelectricity, and thermoelectricity of polar solids at finite temperature and pressure: Application to wurtzite ZnO |
| topic | Materials Science |
| url | https://arxiv.org/abs/2603.05056 |