TITLE:
Electronic Transport of Uranium Mononitride
AUTHORS:
Barbara Szpunar, Jayangani I. Ranasinghe, Jerzy A. Szpunar
KEYWORDS:
UN, Electronic Thermal Conductivity, Electronic Structure, Number of Mobility Electrons, Quantum ESPRESSO, EPW Codes
JOURNAL NAME:
Journal of Modern Physics,
Vol.12 No.10,
August
4,
2021
ABSTRACT: We investigated the electronic heat capacity, thermal conductivity, and resistivity of UN using Quantum Espresso and EPW code. GGA, PBEsol functional was used. The calculated electronic heat coefficient was found to be significantly reduced (0.0176 J⋅mol-1⋅K-2 versus 0.0006 J⋅mol-1⋅K-2) when the non-local hybrid functional (B3LYP) was used. Furthermore, we calculated electrical resistivity using a very transparent Ziman’s formula for metals with the Eliashberg transport coupling function as implemented in EPW code for non-spin-polarized calculations. The number of mobile electrons in UN, as a function of temperature, was derived from the ratio of the calculated resistivity and available experimental data. The electronic thermal conductivity was evaluated from the calculated electronic resistivity via Wiedemann-Franz law with the number of mobility electrons (nav) incorporated (averaged over the temperature range 300 K - 1000 K). Both the electronic thermal conductivity and resistivity, as calculated using newly evaluated nav, compare well with experimental data at ~700 K, but to reproduce the observed trend as a function of temperature, the number of mobile electrons must decrease with the temperature as evaluated.