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• W2283833502 endingPage "425401" @default.
• W2283833502 startingPage "425401" @default.
• W2283833502 abstract "A theoretical investigation of phonon properties from first-principles calculations is carried out for the half-Heusler compounds NiXSn, , Zr and Hf. The crystal structures are optimised via ab initio calculations within the framework of density functional theory. The phonon properties are retrieved from harmonic and anharmonic interatomic force constants calculations using the finite size displacements method and many-body perturbation theory. A solution to the linearized phonon Boltzmann transport equation is then used to compute the ab initio thermal conductivities. For X = Ti, Zr and Hf, we found 15.4, 13.3 and 15.8 W m−1 K−1 at 300 K, respectively. Thanks to a spectral analysis of the velocities and lifetimes we were able appreciate the differences in the thermal conductivities between the three compounds under study. Our results provide insights to understand the behaviour of the thermal conductivity and therefore to improve the thermoelectric figure of merit for such materials." @default.
• W2283833502 created "2016-06-24" @default.
• W2283833502 creator A5019694250 @default.
• W2283833502 creator A5026783744 @default.
• W2283833502 creator A5068023670 @default.
• W2283833502 date "2015-10-06" @default.
• W2283833502 modified "2023-10-09" @default.
• W2283833502 title "<i>Ab initio</i>phonon properties of half-Heusler NiTiSn, NiZrSn and NiHfSn" @default.
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• W2283833502 doi "https://doi.org/10.1088/0953-8984/27/42/425401" @default.
• W2283833502 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26441218" @default.
• W2283833502 hasPublicationYear "2015" @default.
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