Year: 2025
Type: article
Abstract: ${\mathrm{V}}_{1\ensuremath{-}x}{\mathrm{Al}}_{x}$ 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 ${\mathrm{V}}_{1\ensuremath{-}x}{\mathrm{Al}}_{x}$, 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.
DOI: 10.1103/qvb6-ymts
Authors: Gábor Csire, Oleg E. Peil
Institution: Materials Center Leoben (Austria)
Language: English
Subfield: Mechanical Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: green
Funder: Austrian Science Fund
OpenAlex ID: W4417212355