DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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:
 [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)
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}
}

Journal Article:

Citation Metrics:
Cited by: 6 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al
journal, February 2010


Thermoelectric performance of lanthanum telluride produced via mechanical alloying
journal, September 2008


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Electron and phonon scattering in the high-temperature thermoelectric La 3 Te 4 z M z ( M = Sb , Bi )
journal, March 2010


Three-Dimensional Visualization in Powder Diffraction
journal, December 2007


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


The best thermoelectric.
journal, July 1996

  • Mahan, G. D.; Sofo, J. O.
  • Proceedings of the National Academy of Sciences, Vol. 93, Issue 15
  • DOI: 10.1073/pnas.93.15.7436

Mean-field potential approach to the quasiharmonic theory of solids
journal, January 2003

  • Wang, Y.; Ahuja, R.; Johansson, B.
  • International Journal of Quantum Chemistry, Vol. 96, Issue 5
  • DOI: 10.1002/qua.10769

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011


Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

  • Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
  • APL Materials, Vol. 1, Issue 1
  • DOI: 10.1063/1.4812323

Transport coefficients from first-principles calculations
journal, September 2003


First-principles lattice dynamics and heat capacity of BiFeO3
journal, June 2011


Optimizing Thermoelectric Efficiency in La 3− x Te 4 via Yb Substitution
journal, May 2010

  • May, Andrew F.; Fleurial, Jean-Pierre; Snyder, G. Jeffrey
  • Chemistry of Materials, Vol. 22, Issue 9
  • DOI: 10.1021/cm1004054

Convergence of electronic bands for high performance bulk thermoelectrics
journal, May 2011

  • Pei, Yanzhong; Shi, Xiaoya; LaLonde, Aaron
  • Nature, Vol. 473, Issue 7345, p. 66-69
  • DOI: 10.1038/nature09996

Inhomogeneous Electron Gas
journal, November 1964


First-principles calculations of lattice dynamics and thermal properties of polar solids
journal, May 2016


Linear optical properties in the projector-augmented wave methodology
journal, January 2006


Mean-field potential approach to thermodynamic properties of metal: Al as a prototype
journal, July 2000


Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008


Effective mass and Fermi surface complexity factor from ab initio band structure calculations
journal, February 2017

  • Gibbs, Zachary M.; Ricci, Francesco; Li, Guodong
  • npj Computational Materials, Vol. 3, Issue 1
  • DOI: 10.1038/s41524-017-0013-3

Phonon density of states and heat capacity of La 3 x Te 4
journal, November 2009


The origin of electronic band structure anomaly in topological crystalline insulator group-IV tellurides
journal, November 2015


High-performance bulk thermoelectrics with all-scale hierarchical architectures
journal, September 2012

  • Biswas, Kanishka; He, Jiaqing; Blum, Ivan D.
  • Nature, Vol. 489, Issue 7416, p. 414-418
  • DOI: 10.1038/nature11439

Physical properties of the thermoelectric cubic lanthanum chalcogenides La 3 y X 4 ( X = S, Se, Te) from first principles
journal, November 2013


Thermoelectric and Electrical Measurements in the La–Te System
journal, February 1965

  • Ramsey, T. H.; Steinfink, H.; Weiss, E. J.
  • Journal of Applied Physics, Vol. 36, Issue 2
  • DOI: 10.1063/1.1714028

Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations
journal, May 2004


Neutron scattering lengths and cross sections
journal, January 1992


Effects of spin structures on phonons in BaFe2As2
journal, July 2010

  • Wang, Y.; Shang, S. L.; Hui, X. D.
  • Applied Physics Letters, Vol. 97, Issue 2
  • DOI: 10.1063/1.3464166

A mixed-space approach to first-principles calculations of phonon frequencies for polar materials
journal, April 2010


On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective
journal, February 2016


A first-principles approach to finite temperature elastic constants
journal, May 2010


Study on the effect of Pb partial substitution for Te on the thermoelectric properties of La 3 Te 4− x Pb x materials
journal, April 2012


YPHON: A package for calculating phonons of polar materials
journal, November 2014


Ab Initio Thermochemistry of Solid-State Materials
journal, June 2010

  • Stoffel, Ralf Peter; Wessel, Claudia; Lumey, Marck-Willem
  • Angewandte Chemie International Edition, Vol. 49, Issue 31
  • DOI: 10.1002/anie.200906780

Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles
journal, May 2014


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Mechanical properties of thermoelectric lanthanum telluride from quantum mechanics
journal, June 2017

  • Li, Guodong; Aydemir, Umut; Wood, Max
  • Journal of Physics D: Applied Physics, Vol. 50, Issue 27
  • DOI: 10.1088/1361-6463/aa7625

The Structure Refinement of La2Te3, a Th3P4 Type Structure
journal, February 1966

  • Cox, W. L.; Steinfink, H.; Bradley, W. F.
  • Inorganic Chemistry, Vol. 5, Issue 2
  • DOI: 10.1021/ic50036a038