Journal article
Quasiharmonic calculations of thermodynamic properties for La3-xTe4 system
Computational materials science, v 142(C), pp 417-426
01 Feb 2018
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
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. (C) 2017 Elsevier B.V. All rights reserved.
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Details
- Title
- Quasiharmonic calculations of thermodynamic properties for La3-xTe4 system
- Creators
- Yi Wang - Pennsylvania State UniversityYong-Jie Hu - Pennsylvania State UniversityXiaoyu Chong - Pennsylvania State UniversityJorge Paz Soldan Palma - Pennsylvania State UniversitySamad A. Firdosy - Jet Propulsion LaboratoryKurt E. Star - Jet Propulsion LaboratoryJean-Pierre Fleurial - Jet Propulsion LaboratoryVilupanur A. Ravi - Jet Propulsion LaboratoryShun-Li Shang - Pennsylvania State UniversityLong-Qing Chen - Pennsylvania State UniversityZi-Kui Liu - Pennsylvania State UniversityLawrence Berkeley National Laboratory, Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Publication Details
- Computational materials science, v 142(C), pp 417-426
- Publisher
- Elsevier
- Number of pages
- 10
- Grant note
- DE-FG02-07ER46417 / U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering; United States Department of Energy (DOE) ACI-1053575 / NSF; National Science Foundation (NSF) DMR-1310289; CHE-1230924 / National Science Foundation (NSF) DE-AC02-05CH11231 / Office of Science of the U.S. Department of Energy; United States Department of Energy (DOE) National Aeronautics and Space Administration; National Aeronautics & Space Administration (NASA)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000414875300050
- Scopus ID
- 2-s2.0-85032689796
- Other Identifier
- 991021931769004721
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- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Materials Science, Multidisciplinary