Corrigendum and extension to “First principles investigation of thermal properties of thorium mononitride” [J. Alloy. Compd. 879 (2021) 160467]

ThN has the same crystal structure as UN but is considered to be easier to investigate theoretically since the Th atom is not magnetic. However, researchers recently predicted theoretically its thermal conductivity to be very low due to a very low electron density of states at Fermi Energy, which is...

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Veröffentlicht in:Journal of alloys and compounds 2023-10, Vol.961, p.171068, Article 171068
Hauptverfasser: Szpunar, Barbara, Ranasinghe, Jayangani I., Malakkal, Linu, Szpunar, Jerzy A.
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Sprache:eng
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Zusammenfassung:ThN has the same crystal structure as UN but is considered to be easier to investigate theoretically since the Th atom is not magnetic. However, researchers recently predicted theoretically its thermal conductivity to be very low due to a very low electron density of states at Fermi Energy, which is incorrect. The electronic contribution to thermal conductivity in ThN has recently been consistently evaluated to be significant (∼40 Wm−1K−1) by using the measured resistivity and first principles. However, the method of evaluating the remaining contribution from phonons is still disputed. We present calculations of the lattice thermal conductivity of ThN, which is evaluated from the experiment at room temperature to be relatively low (∼20 Wm−1K−1) by using two methods: phono3py and ShengBTE.
ISSN:0925-8388
1873-4669
DOI:10.1016/j.jallcom.2023.171068