Ab initio study of anomalous temperature dependence of resistivity in V-Al alloys
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arXiv
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| Natura: | Preprint |
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2025
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| _version_ | 1866911403149885440 |
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| author | Csire, Gabor Peil, Oleg E. |
| author_facet | Csire, Gabor Peil, Oleg E. |
| contents | V$_{1-x}$Al$_x$ is a representative example of highly resistive metallic alloys exhibiting a crossover to a negative temperature coefficient of resistivity (TCR), known as the Mooij correlation. Despite numerous proposals to explain this anomalous behavior,none have provided a satisfactory quantitative explanation thus far. In this work, we calculate the electrical conductivity using an ab initio methodology that combines the Kubo-Greenwood formalism with the coherent potential approximation (CPA). The temperature dependence of the conductivity is obtained within a CPA-based model of thermal atomic vibrations. Using this approach, we observe the crossover to the negative TCR behavior in V$_{1-x}$Al$_x$, with the temperature coefficient following the Mooij correlation, which matches experimental observations in the intermediate-to-high temperature range. Analysis of the results allows us to clearly identify a non-Boltzmann contribution responsible for this behavior and describe it as a function of temperature and composition. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_17977 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Ab initio study of anomalous temperature dependence of resistivity in V-Al alloys Csire, Gabor Peil, Oleg E. Materials Science Disordered Systems and Neural Networks Mesoscale and Nanoscale Physics Superconductivity Quantum Physics V$_{1-x}$Al$_x$ is a representative example of highly resistive metallic alloys exhibiting a crossover to a negative temperature coefficient of resistivity (TCR), known as the Mooij correlation. Despite numerous proposals to explain this anomalous behavior,none have provided a satisfactory quantitative explanation thus far. In this work, we calculate the electrical conductivity using an ab initio methodology that combines the Kubo-Greenwood formalism with the coherent potential approximation (CPA). The temperature dependence of the conductivity is obtained within a CPA-based model of thermal atomic vibrations. Using this approach, we observe the crossover to the negative TCR behavior in V$_{1-x}$Al$_x$, with the temperature coefficient following the Mooij correlation, which matches experimental observations in the intermediate-to-high temperature range. Analysis of the results allows us to clearly identify a non-Boltzmann contribution responsible for this behavior and describe it as a function of temperature and composition. |
| title | Ab initio study of anomalous temperature dependence of resistivity in V-Al alloys |
| topic | Materials Science Disordered Systems and Neural Networks Mesoscale and Nanoscale Physics Superconductivity Quantum Physics |
| url | https://arxiv.org/abs/2508.17977 |