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, Shunli Shang, Zi-kui Liu

Research output: Contribution to journalArticle

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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

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dynamic characteristics
thermodynamic properties
electronics
specific heat
p-type semiconductors
atoms
moments
coefficients
energy

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Cite this

Wang, Yi ; Hu, Yong Jie ; Firdosy, Samad A. ; Star, Kurt E. ; Fleurial, Jean Pierre ; Ravi, Vilupanur A. ; Chen, Long-qing ; Shang, Shunli ; Liu, Zi-kui. / First-principles calculations of lattice dynamics and thermodynamic properties for Yb14MnSb11 In: Journal of Applied Physics. 2018 ; Vol. 123, No. 4.
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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.",
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First-principles calculations of lattice dynamics and thermodynamic properties for Yb14MnSb11 . / Wang, Yi; Hu, Yong Jie; Firdosy, Samad A.; Star, Kurt E.; Fleurial, Jean Pierre; Ravi, Vilupanur A.; Chen, Long-qing; Shang, Shunli; Liu, Zi-kui.

In: Journal of Applied Physics, Vol. 123, No. 4, 045102, 28.01.2018.

Research output: Contribution to journalArticle

TY - JOUR

T1 - First-principles calculations of lattice dynamics and thermodynamic properties for Yb14MnSb11

AU - Wang, Yi

AU - Hu, Yong Jie

AU - Firdosy, Samad A.

AU - Star, Kurt E.

AU - Fleurial, Jean Pierre

AU - Ravi, Vilupanur A.

AU - Chen, Long-qing

AU - Shang, Shunli

AU - Liu, Zi-kui

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AB - 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.

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