Quasiharmonic calculations of thermodynamic properties for La3-xTe4 system
Abstract
We report 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 with the linear thermal expansion coefficients, the entropies, the enthalpies, the heat capacities, the bulk moduli, 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.
- Authors:
-
- Pennsylvania State University, University Park, PA (United States)
- Jet Propulsion Laboratory, Pasadena, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory, Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Pennsylvania State Univ., University Park, PA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Aeronautics and Space Administration (NASA); National Science Foundation (NSF); USDOE
- OSTI Identifier:
- 1462704
- Alternate Identifier(s):
- OSTI ID: 1496351
- Grant/Contract Number:
- AC02-05CH11231; FG02-07ER46417; DMR-1310289; CHE-1230924; ACI-1053575
- Resource Type:
- Accepted Manuscript
- 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
- Subject:
- 36 MATERIALS SCIENCE; lanthanum telluride; phonon; thermodynamics; DFT
Citation Formats
Wang, Yi, Hu, Yong-Jie, Chong, Xiaoyu, Palma, Jorge 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-xTe4 system. United States: N. p., 2018.
Web. doi:10.1016/j.commatsci.2017.10.036.
Wang, Yi, Hu, Yong-Jie, Chong, Xiaoyu, Palma, Jorge 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-xTe4 system. United States. https://doi.org/10.1016/j.commatsci.2017.10.036
Wang, Yi, Hu, Yong-Jie, Chong, Xiaoyu, Palma, Jorge 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-xTe4 system". United States. https://doi.org/10.1016/j.commatsci.2017.10.036. https://www.osti.gov/servlets/purl/1462704.
@article{osti_1462704,
title = {Quasiharmonic calculations of thermodynamic properties for La3-xTe4 system},
author = {Wang, Yi and Hu, Yong-Jie and Chong, Xiaoyu and Palma, Jorge 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 = {We report 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 with the linear thermal expansion coefficients, the entropies, the enthalpies, the heat capacities, the bulk moduli, 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},
journal = {Computational Materials Science},
number = C,
volume = 142,
place = {United States},
year = {2018},
month = {2}
}
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