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Title: Quasiharmonic calculations of thermodynamic properties for La3-xTe4 system

Journal Article · · Computational Materials Science
 [1];  [1];  [1];  [1];  [2];  [2];  [2];  [2];  [1];  [1];  [1]
  1. Pennsylvania State University, University Park, PA (United States)
  2. Jet Propulsion Laboratory, Pasadena, CA (United States)
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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.

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:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Aeronautics and Space Administration (NASA); National Science Foundation (NSF)
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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36 MATERIALS SCIENCE
lanthanum telluride
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thermodynamics
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