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

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. Here, 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. Lastly, 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.

Authors:
ORCiD logo [1];  [1];  [2];  [2];  [2];  [3];  [1];  [1];  [1]
  1. Pennsylvania State Univ., University Park, PA (United States)
  2. California Inst. of Technology (CalTech), Pasadena, CA (United States)
  3. California Inst. of Technology (CalTech), Pasadena, CA (United States); California State Polytechnic University, Pomona, CA (United States)
Publication Date:
Research Org.:
Pennsylvania State Univ., University Park, PA (United States); Univ. of California, Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1511159
Alternate Identifier(s):
OSTI ID: 1417781
Grant/Contract Number:  
FG02-07ER46417; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 123; Journal Issue: 4; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Wang, Yi, Hu, Yong-Jie, Firdosy, Samad A., Star, Kurt E., Fleurial, Jean-Pierre, Ravi, Vilupanur A., Chen, Long-Qing, Shang, Shun-Li, and Liu, Zi-Kui. First-principles calculations of lattice dynamics and thermodynamic properties for Yb14MnSb11. United States: N. p., 2018. Web. doi:10.1063/1.5013601.
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. First-principles calculations of lattice dynamics and thermodynamic properties for Yb14MnSb11. United States. doi:10.1063/1.5013601.
Wang, Yi, Hu, Yong-Jie, Firdosy, Samad A., Star, Kurt E., Fleurial, Jean-Pierre, Ravi, Vilupanur A., Chen, Long-Qing, Shang, Shun-Li, and Liu, Zi-Kui. Tue . "First-principles calculations of lattice dynamics and thermodynamic properties for Yb14MnSb11". United States. doi:10.1063/1.5013601. https://www.osti.gov/servlets/purl/1511159.
@article{osti_1511159,
title = {First-principles calculations of lattice dynamics and thermodynamic properties for Yb14MnSb11},
author = {Wang, Yi and Hu, Yong-Jie and Firdosy, Samad A. and Star, Kurt E. and Fleurial, Jean-Pierre and Ravi, Vilupanur A. and Chen, Long-Qing and Shang, Shun-Li and Liu, Zi-Kui},
abstractNote = {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. Here, 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. Lastly, 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.},
doi = {10.1063/1.5013601},
journal = {Journal of Applied Physics},
number = 4,
volume = 123,
place = {United States},
year = {2018},
month = {1}
}

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Cited by: 2 works
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Figures / Tables:

FIG.  1 FIG. 1: Crystal structure of Yb14MnSb11 viewed along the c axis of the tetragonal structure (plotted with VESTA). The big (cyan) balls represent the Yb atoms; the Mn atoms are hidden in the centers of the tetrahedral (MnSb49-, purple) cornered by the Sb atoms (brown).

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