Quasiharmonic calculations of thermodynamic properties for La3-xTe4 system

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

doi:10.1016/j.commatsci.2017.10.036

Quasiharmonic calculations of thermodynamic properties for La_3-xTe₄ system

Journal Article · Thu Feb 01 00:00:00 EST 2018 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2017.10.036· OSTI ID:1462704

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

Pennsylvania State University, University Park, PA (United States)
Jet Propulsion Laboratory, Pasadena, CA (United States)

We report an extensive first-principles quasiharmonic phonon calculation was carried out for the thermoelectric material La_3-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 La_3-xTe₄.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory, Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Pennsylvania State University, University Park, PA (United States)

Sponsoring Organization:: National Aeronautics and Space Administration (NASA); National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: AC02-05CH11231; FG02-07ER46417

OSTI ID:: 1462704

Alternate ID(s):: OSTI ID: 1496351

Journal Information:: Computational Materials Science, Journal Name: Computational Materials Science Journal Issue: C Vol. 142; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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