Potential-Barrier Affinity Effect in Solid Systems
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arXiv
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| Hauptverfasser: | , , |
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| Format: | Preprint |
| Veröffentlicht: |
2025
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| _version_ | 1866911590396198912 |
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| author | Xu, Qiang Liu, Zhao Ma, Yanming |
| author_facet | Xu, Qiang Liu, Zhao Ma, Yanming |
| contents | Electron accumulation in interatomic regions is a fundamental quantum phenomenon dictating chemical bonding and material properties, yet its origin remains elusive across disciplines. Here, we report a quantum accumulation effect -- potential-barrier affinity (PBA) -- revealed by solving the Schrödinger equation for a crystalline potential. PBA effect drives significant interatomic electron accumulation when electron energy exceeds the barrier maximum. This effect essentially enhances interatomic electron density, governing microstructures and properties of condensed matter. Our theory overturns the traditional wisdom that the interstitial electron localization in electride requires potential-well constraints or hybrid orbitals, and it serves as the fundamental mechanism underlying the formation of conventional solid bonding. This work delivers a paradigm shift in understanding electron distribution and establishes a theoretical foundation for the microscopic design of material properties. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_11160 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Potential-Barrier Affinity Effect in Solid Systems Xu, Qiang Liu, Zhao Ma, Yanming Materials Science Chemical Physics Computational Physics Electron accumulation in interatomic regions is a fundamental quantum phenomenon dictating chemical bonding and material properties, yet its origin remains elusive across disciplines. Here, we report a quantum accumulation effect -- potential-barrier affinity (PBA) -- revealed by solving the Schrödinger equation for a crystalline potential. PBA effect drives significant interatomic electron accumulation when electron energy exceeds the barrier maximum. This effect essentially enhances interatomic electron density, governing microstructures and properties of condensed matter. Our theory overturns the traditional wisdom that the interstitial electron localization in electride requires potential-well constraints or hybrid orbitals, and it serves as the fundamental mechanism underlying the formation of conventional solid bonding. This work delivers a paradigm shift in understanding electron distribution and establishes a theoretical foundation for the microscopic design of material properties. |
| title | Potential-Barrier Affinity Effect in Solid Systems |
| topic | Materials Science Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2511.11160 |