First-principles calculations of lattice dynamics and thermodynamic properties for Yb14MnSb11

Systematic first-principles calculations were performed to study the lattice dynamics of Yb14MnSb11 and hence to obtain a wide range of its thermodynamic properties at high temperatures. The calculated results were analyzed in terms of the lattice contribution and the electronic contribution, togeth...

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Veröffentlicht in:Journal of applied physics 2018-01, Vol.123 (4)
Hauptverfasser: Wang, Yi, Hu, Yong-Jie, Firdosy, Samad A., Star, Kurt E., Fleurial, Jean-Pierre, Ravi, Vilupanur A., Chen, Long-Qing, Shang, Shun-Li, Liu, Zi-Kui
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Sprache:eng
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Zusammenfassung:Systematic first-principles calculations were performed to study the lattice dynamics of Yb14MnSb11 and hence to obtain a wide range of its thermodynamic properties at high temperatures. The calculated results were analyzed in terms of the lattice contribution and the electronic contribution, together with a comparison with a collection of experimental thermochemical data. At 0 K, the electronic density of states showed the typical feature of a p-type semiconductor—a small amount of unoccupied electronic states exclusively made of the major spin by a range of ∼0.6 eV above the Fermi energy. It showed that the Mn atom had a ferromagnetic spin moment of ∼4 μB. As a semiconductor, it was found that the electronic contribution to the heat capacity was substantial, with an electronic heat capacity coefficient of ∼0.0006 J/mole-atom/K2.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.5013601