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| Main Authors: | , , , , , , , , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2412.16324 |
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| _version_ | 1866909437558521856 |
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| author | Masanja, Paul M. Fernández-Ruiz, Toraya Tarimo, Esther J. Carral-Sainz, Nayara Rao, P. V. Kanaka Singh, Vijay Mwankemwa, Bernard García-Lastra, Juan María García-Fernández, Pablo Junquera, Javier |
| author_facet | Masanja, Paul M. Fernández-Ruiz, Toraya Tarimo, Esther J. Carral-Sainz, Nayara Rao, P. V. Kanaka Singh, Vijay Mwankemwa, Bernard García-Lastra, Juan María García-Fernández, Pablo Junquera, Javier |
| contents | The development of advanced materials with high specific energy is crucial for enabling sustainable energy storage solutions, particularly in applications such as lithium-air batteries. Lithium peroxide (Li$_{2}$O$_{2}$) is a key discharge product in non-aqueous lithium-air systems, where its structural and electronic properties significantly influence battery performance. In this work, we investigate the atomic structure, electronic band structure, and Wannier functions of bulk Li$_{2}$O$_{2}$ using density functional theory. The performance of different basis sets of numerical atomic orbitals are compared with respect to a converged plane-wave basis results. We analyze the material's ionic characteristics, the formation of molecular orbitals in oxygen dimers, and the band gap discrepancies between various computational approaches. Furthermore, we develop a localized Wannier basis to model electron-vibration interactions and explore their implications for polaron formation. Our findings provide a chemically intuitive framework for understanding electron-lattice coupling and offer a basis for constructing reduced models that accurately describe the dynamics of polarons in Li$_{2}$O$_{2}$. These insights contribute to the broader goal of improving energy storage technologies and advancing the field of materials design. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2412_16324 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Structural and electronic properties of bulk Li$_{2}$O$_{2}$: first-principles simulations based on numerical atomic orbitals Masanja, Paul M. Fernández-Ruiz, Toraya Tarimo, Esther J. Carral-Sainz, Nayara Rao, P. V. Kanaka Singh, Vijay Mwankemwa, Bernard García-Lastra, Juan María García-Fernández, Pablo Junquera, Javier Materials Science The development of advanced materials with high specific energy is crucial for enabling sustainable energy storage solutions, particularly in applications such as lithium-air batteries. Lithium peroxide (Li$_{2}$O$_{2}$) is a key discharge product in non-aqueous lithium-air systems, where its structural and electronic properties significantly influence battery performance. In this work, we investigate the atomic structure, electronic band structure, and Wannier functions of bulk Li$_{2}$O$_{2}$ using density functional theory. The performance of different basis sets of numerical atomic orbitals are compared with respect to a converged plane-wave basis results. We analyze the material's ionic characteristics, the formation of molecular orbitals in oxygen dimers, and the band gap discrepancies between various computational approaches. Furthermore, we develop a localized Wannier basis to model electron-vibration interactions and explore their implications for polaron formation. Our findings provide a chemically intuitive framework for understanding electron-lattice coupling and offer a basis for constructing reduced models that accurately describe the dynamics of polarons in Li$_{2}$O$_{2}$. These insights contribute to the broader goal of improving energy storage technologies and advancing the field of materials design. |
| title | Structural and electronic properties of bulk Li$_{2}$O$_{2}$: first-principles simulations based on numerical atomic orbitals |
| topic | Materials Science |
| url | https://arxiv.org/abs/2412.16324 |