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Title: First-principles study of vibrational entropy effects on the PbTe-SrTe phase diagram

Authors:
; ;
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1471150
Grant/Contract Number:  
AC02-05CH11231; SC0014520
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Name: Physical Review Materials Journal Volume: 2 Journal Issue: 9; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Hua, Xia, Hao, Shiqiang, and Wolverton, Chris. First-principles study of vibrational entropy effects on the PbTe-SrTe phase diagram. United States: N. p., 2018. Web. doi:10.1103/PhysRevMaterials.2.095402.
Hua, Xia, Hao, Shiqiang, & Wolverton, Chris. First-principles study of vibrational entropy effects on the PbTe-SrTe phase diagram. United States. doi:10.1103/PhysRevMaterials.2.095402.
Hua, Xia, Hao, Shiqiang, and Wolverton, Chris. Mon . "First-principles study of vibrational entropy effects on the PbTe-SrTe phase diagram". United States. doi:10.1103/PhysRevMaterials.2.095402.
@article{osti_1471150,
title = {First-principles study of vibrational entropy effects on the PbTe-SrTe phase diagram},
author = {Hua, Xia and Hao, Shiqiang and Wolverton, Chris},
abstractNote = {},
doi = {10.1103/PhysRevMaterials.2.095402},
journal = {Physical Review Materials},
number = 9,
volume = 2,
place = {United States},
year = {2018},
month = {9}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevMaterials.2.095402

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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

Complex thermoelectric materials
journal, February 2008

  • Snyder, G. Jeffrey; Toberer, Eric S.
  • Nature Materials, Vol. 7, Issue 2, p. 105-114
  • DOI: 10.1038/nmat2090

Nanostructuring and High Thermoelectric Efficiency in p-Type Ag(Pb1–ySny)mSbTe2+m
journal, May 2006

  • Androulakis, J.; Hsu, K. F.; Pcionek, R.
  • Advanced Materials, Vol. 18, Issue 9, p. 1170-1173
  • DOI: 10.1002/adma.200502770

Enhancement of Thermoelectric Efficiency in PbTe by Distortion of the Electronic Density of States
journal, July 2008

  • Heremans, J. P.; Jovovic, V.; Toberer, E. S.
  • Science, Vol. 321, Issue 5888, p. 554-557
  • DOI: 10.1126/science.1159725

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

Ab initiomolecular dynamics for liquid metals
journal, January 1993


High performance n-type PbTe-based materials for thermoelectric applications
journal, June 2005

  • Gelbstein, Y.; Dashevsky, Z.; Dariel, M. P.
  • Physica B: Condensed Matter, Vol. 363, Issue 1-4, p. 196-205
  • DOI: 10.1016/j.physb.2005.03.022

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


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


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Cubic AgPbmSbTe2+m: Bulk Thermoelectric Materials with High Figure of Merit
journal, February 2004


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


Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


Inhomogeneous Electron Gas
journal, November 1964


Special quasirandom structures
journal, July 1990