Quasiharmonic calculations of thermodynamic properties for La3-x Te4 system

doi:https://doi.org/10.1016/j.commatsci.2017.10.036

Title: Quasiharmonic calculations of thermodynamic properties for La _3-x Te ₄ system

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Abstract

An extensive first-principles quasiharmonic phonon calculation was carried out for the thermoelectric material La _3-xTe ₄ at the compositions of x = 0.0, 0.25 and 0.33, focusing at the La site vacancy effects on the thermodynamic properties. The calculated quantities include the 0 K static total energy curves and electronic band structures as well as density-of-states, the phonon density-of-states, together withthe linear thermal expansion coefficients, the entropies, the enthalpies, the heat capacities, the bulk mod-uli, and the Debye temperature as functions of temperature up to 1200 K. Both the standard Perdew-Burke-Ernzerhof (PBE) and the Perdew-Burke-Ernzerhof revised for solids (PBEsol) exchange-correlational functionals were examined and it was found that the PBEsol functional was generally better than the PBE functional in describing both the crystal and electronic properties for the La _3-xTe ₄.

Authors:

Wang, Yi ^[1]; Hu, Yong-Jie ^[1]; Chong, Xiaoyu ^[1]; Palma, Jorge Paz Soldan ^[1]; Firdosy, Samad A. ^[2]; Star, Kurt E. ^[2]; Fleurial, Jean-Pierre ^[2]; Ravi, Vilupanur A. ^[3]; Shang, Shun-Li ^[1]; Chen, Long-Qing ^[1]; Liu, Zi-Kui ^[1]

The Pennsylvania State University, University Park, PA (United States). Department of Materials Science and Engineering
Jet Propulsion Laboratory, Pasadena, CA (United States).
Jet Propulsion Laboratory, Pasadena, CA (United States). California State Polytechnic University, Pomona, CA (United States). Department of Chemical and Materials Engineering

Publication Date:: 2018-02-01

Research Org.:: Lawrence Berkeley National Laboratory, Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC).

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)

OSTI Identifier:: 1462704

DOE Contract Number:: AC02-05CH11231; FG02-07ER46417

Resource Type:: Journal Article

Journal Name:: Computational Materials Science

Additional Journal Information:: Journal Volume: 142; Journal Issue: C; Journal ID: ISSN 0927-0256

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Citation Formats


                    Wang, Yi, Hu, Yong-Jie, Chong, Xiaoyu, Palma, Jorge Paz Soldan, Firdosy, Samad A., Star, Kurt E., Fleurial, Jean-Pierre, Ravi, Vilupanur A., Shang, Shun-Li, Chen, Long-Qing, and Liu, Zi-Kui. Quasiharmonic calculations of thermodynamic properties for La3-x Te4 system.  United States: N. p., 2018. 
        Web.  doi:10.1016/j.commatsci.2017.10.036.

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                    Wang, Yi, Hu, Yong-Jie, Chong, Xiaoyu, Palma, Jorge Paz Soldan, Firdosy, Samad A., Star, Kurt E., Fleurial, Jean-Pierre, Ravi, Vilupanur A., Shang, Shun-Li, Chen, Long-Qing, & Liu, Zi-Kui. Quasiharmonic calculations of thermodynamic properties for La3-x Te4 system.  United States.  https://doi.org/10.1016/j.commatsci.2017.10.036

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                    Wang, Yi, Hu, Yong-Jie, Chong, Xiaoyu, Palma, Jorge Paz Soldan, Firdosy, Samad A., Star, Kurt E., Fleurial, Jean-Pierre, Ravi, Vilupanur A., Shang, Shun-Li, Chen, Long-Qing, and Liu, Zi-Kui. Thu .  
        "Quasiharmonic calculations of thermodynamic properties for La3-x Te4 system".  United States.  https://doi.org/10.1016/j.commatsci.2017.10.036.

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@article{osti_1462704,

  title        = {Quasiharmonic calculations of thermodynamic properties for La3-x Te4 system},

  author       = {Wang, Yi and Hu, Yong-Jie and Chong, Xiaoyu and Palma, Jorge Paz Soldan and Firdosy, Samad A. and Star, Kurt E. and Fleurial, Jean-Pierre and Ravi, Vilupanur A. and Shang, Shun-Li and Chen, Long-Qing and Liu, Zi-Kui},

  abstractNote = {An extensive first-principles quasiharmonic phonon calculation was carried out for the thermoelectric material La3-xTe4 at the compositions of x = 0.0, 0.25 and 0.33, focusing at the La site vacancy effects on the thermodynamic properties. The calculated quantities include the 0 K static total energy curves and electronic band structures as well as density-of-states, the phonon density-of-states, together withthe linear thermal expansion coefficients, the entropies, the enthalpies, the heat capacities, the bulk mod-uli, and the Debye temperature as functions of temperature up to 1200 K. Both the standard Perdew-Burke-Ernzerhof (PBE) and the Perdew-Burke-Ernzerhof revised for solids (PBEsol) exchange-correlational functionals were examined and it was found that the PBEsol functional was generally better than the PBE functional in describing both the crystal and electronic properties for the La3-xTe4.},

  doi          = {10.1016/j.commatsci.2017.10.036},

  url          = {https://www.osti.gov/biblio/1462704},
  journal      = {Computational Materials Science},

  issn         = {0927-0256},

  number       = C,

  volume       = 142,

  place        = {United States},

  year         = {2018},

  month        = {2}

}

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Title: Quasiharmonic calculations of thermodynamic properties for La 3-x Te 4 system

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Title: Quasiharmonic calculations of thermodynamic properties for La _3-x Te ₄ system