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

Yi Wang, Yong Jie Hu, Samad A. Firdosy, Kurt E. Star, Jean Pierre Fleurial, Vilupanur A. Ravi, Long Qing Chen, Shun Li Shang, Zi Kui Liu

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Abstract

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.

Original languageEnglish (US)
Article number045102
JournalJournal of Applied Physics
Volume123
Issue number4
DOIs
StatePublished - Jan 28 2018

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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