First-principles theory of ionic thermoelectricity
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arXiv
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| Main Authors: | , |
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866912264389394432 |
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| author | Lee, Byeoksong Kang, Joongoo |
| author_facet | Lee, Byeoksong Kang, Joongoo |
| contents | Symmetry plays a crucial role in shaping the theories of fundamental forces. For example, general covariance -- the equivalence of all possible coordinate systems of spacetime -- dictates the law of gravity. Here, we extend this concept to nonequilibrium thermodynamics by developing a theory of ionic thermoelectricity (thermoelectricity without electrons) in electronically gapped ionic conductors. Within the Green-Kubo formalism, we show that energy gauge invariance -- the equivalence of all possible ways of distributing energy among atoms -- primarily determines the expressions for ionic thermoelectric coefficients. This symmetry-dictated theory is generally applicable, regardless of specific ion transport mechanisms, and provides a rigorous conceptual and computational framework for describing ionic thermoelectricity from first principles. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_05278 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | First-principles theory of ionic thermoelectricity Lee, Byeoksong Kang, Joongoo Materials Science Statistical Mechanics Symmetry plays a crucial role in shaping the theories of fundamental forces. For example, general covariance -- the equivalence of all possible coordinate systems of spacetime -- dictates the law of gravity. Here, we extend this concept to nonequilibrium thermodynamics by developing a theory of ionic thermoelectricity (thermoelectricity without electrons) in electronically gapped ionic conductors. Within the Green-Kubo formalism, we show that energy gauge invariance -- the equivalence of all possible ways of distributing energy among atoms -- primarily determines the expressions for ionic thermoelectric coefficients. This symmetry-dictated theory is generally applicable, regardless of specific ion transport mechanisms, and provides a rigorous conceptual and computational framework for describing ionic thermoelectricity from first principles. |
| title | First-principles theory of ionic thermoelectricity |
| topic | Materials Science Statistical Mechanics |
| url | https://arxiv.org/abs/2503.05278 |