TY - JOUR
T1 - Quasiharmonic calculations of thermodynamic properties for La3−xTe4 system
AU - Wang, Yi
AU - Hu, Yong Jie
AU - Chong, Xiaoyu
AU - Palma, Jorge Paz Soldan
AU - Firdosy, Samad A.
AU - Star, Kurt E.
AU - Fleurial, Jean Pierre
AU - Ravi, Vilupanur A.
AU - Shang, Shun Li
AU - Chen, Long Qing
AU - Liu, Zi Kui
N1 - Funding Information:
The research was carried out at the Jet Propulsion Laboratory, California Institute of Technology and The Pennsylvania State University, under a contract with the National Aeronautics and Space Administration. This work was supported by National Science Foundation (NSF) through Grant Nos. DMR-1310289 and CHE-1230924 (Wang, Shang, Hu, and Liu) and by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award DE-FG02-07ER46417 (Wang and Chen). First-principles calculations were carried out partially on the LION clusters at the Pennsylvania State University, partially on the resources of NERSC supported by the Office of Science of the U.S. Department of Energy under contract No. DE-AC02-05CH11231 , and partially on the resources of XSEDE supported by NSF with Grant No. ACI-1053575 .
PY - 2018/2/1
Y1 - 2018/2/1
N2 - 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.
AB - 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.
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U2 - 10.1016/j.commatsci.2017.10.036
DO - 10.1016/j.commatsci.2017.10.036
M3 - Article
AN - SCOPUS:85032689796
VL - 142
SP - 417
EP - 426
JO - Computational Materials Science
JF - Computational Materials Science
SN - 0927-0256
ER -