skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Coherent and incoherent phase stabilities of thermoelectric rocksalt IV-VI semiconductor alloys

Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Revolutionary Materials for Solid State Energy Conversion (RMSSEC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
DOE Contract Number:  
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 86; Journal Issue: 14; Related Information: RMSSEC partners with Michigan State University (lead); University of California, Los Angeles; University of Michigan; Northwestern University; Oak Ridge National Laboratory; Ohio State University; Wayne State University; Journal ID: ISSN 1098-0121
American Physical Society (APS)
Country of Publication:
United States
solar (thermal), phonons, thermal conductivity, thermoelectric, mechanical behavior, charge transport, materials and chemistry by design, synthesis (novel materials), synthesis (self-assembly), synthesis (scalable processing)

Citation Formats

Doak, Jeff W., and Wolverton, C. Coherent and incoherent phase stabilities of thermoelectric rocksalt IV-VI semiconductor alloys. United States: N. p., 2012. Web. doi:10.1103/PhysRevB.86.144202.
Doak, Jeff W., & Wolverton, C. Coherent and incoherent phase stabilities of thermoelectric rocksalt IV-VI semiconductor alloys. United States. doi:10.1103/PhysRevB.86.144202.
Doak, Jeff W., and Wolverton, C. Mon . "Coherent and incoherent phase stabilities of thermoelectric rocksalt IV-VI semiconductor alloys". United States. doi:10.1103/PhysRevB.86.144202.
title = {Coherent and incoherent phase stabilities of thermoelectric rocksalt IV-VI semiconductor alloys},
author = {Doak, Jeff W. and Wolverton, C.},
abstractNote = {},
doi = {10.1103/PhysRevB.86.144202},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 14,
volume = 86,
place = {United States},
year = {2012},
month = {10}

Works referenced in this record:

Ni-Au: A testing ground for theories of phase stability
journal, May 1997

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

Interfaces in bulk thermoelectric materials
journal, August 2009

First-principles calculation of the thermodynamics of In x Ga 1 x N alloys: Effect of lattice vibrations
journal, June 2006

Projector augmented-wave method
journal, December 1994

Electronic properties of random alloys: Special quasirandom structures
journal, November 1990

Heat capacity of PbS: Isotope effects
journal, August 2007

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

Predicting metastable phase boundaries in Al–Cu alloys from first-principles calculations of free energies: The role of atomic vibrations
journal, March 2006

Die Konstitution der Mischkristalle und die Raumf�llung der Atome
journal, January 1921

Entropically Stabilized Local Dipole Formation in Lead Chalcogenides
journal, December 2010

Ab initio phonon dispersions for PbTe
journal, December 2008

First-principles calculation of temperature-composition phase diagrams of semiconductor alloys
journal, April 1990

Lattice properties of Pb X ( X = S , Se , Te ) : Experimental studies and ab initio calculations including spin-orbit effects
journal, December 2008

First-principles study of ternary fcc solution phases from special quasirandom structures
journal, October 2007

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

Free Energy of a Nonuniform System. I. Interfacial Free Energy
journal, February 1958

  • Cahn, John W.; Hilliard, John E.
  • The Journal of Chemical Physics, Vol. 28, Issue 2
  • DOI: 10.1063/1.1744102

Coherent phase stability in Al-Zn and Al-Cu fcc alloys: The role of the instability of fcc Zn
journal, December 1999

Lead telluride as a thermoelectric material for thermoelectric power generation
journal, September 2002

Structural and electronic properties of lead chalcogenides from first principles
journal, May 2007

First-Principles Investigation of Phase Stability in the O2-LiCoO 2 System
journal, July 2003

  • Carlier, D.; Van der Ven, A.; Delmas, C.
  • Chemistry of Materials, Vol. 15, Issue 13
  • DOI: 10.1021/cm030002t

First-principles calculations of the thermodynamic and structural properties of strained In x Ga 1 x N and Al x Ga 1 x N alloys
journal, July 2000

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

First-principles theory of vibrational effects on the phase stability of Cu-Au compounds and alloys
journal, September 1998

The alloy theoretic automated toolkit: A user guide
journal, December 2002

Thermodynamics and Calculation of the Liquidus‐Solidus Gap in Homogeneous, Monotonic Alloy Systems
journal, May 1970

  • Steininger, Jacques
  • Journal of Applied Physics, Vol. 41, Issue 6
  • DOI: 10.1063/1.1659286

Convergent real-space cluster expansion for configurational disorder in ionic systems
journal, May 1995

Thermoelectric transport properties of PbTe under pressure
journal, November 2010

Alloy destabilization by dislocations
journal, May 2005

  • Léonard, François; Haataja, Mikko
  • Applied Physics Letters, Vol. 86, Issue 18
  • DOI: 10.1063/1.1922578

Electronic structure of PbSe and PbTe. I. Band structures, densities of states, and effective masses
journal, January 1975

Phase relations in pseudobinary systems of germanium, tin, and lead chalcogenides
journal, June 2006

Strong Reduction of Thermal Conductivity in Nanostructured PbTe Prepared by Matrix Encapsulation
journal, October 2006

  • Sootsman, Joseph R.; Pcionek, Robert J.; Kong, Huijun
  • Chemistry of Materials, Vol. 18, Issue 21
  • DOI: 10.1021/cm0612090

Quasiparticle self-consistent GW calculations for PbS, PbSe, and PbTe: Band structure and pressure coefficients
journal, June 2010

Free Energy of a Nonuniform System. III. Nucleation in a Two‐Component Incompressible Fluid
journal, September 1959

  • Cahn, John W.; Hilliard, John E.
  • The Journal of Chemical Physics, Vol. 31, Issue 3
  • DOI: 10.1063/1.1730447

Electronic and optical properties of SnTe and GeTe
journal, August 2002

Structural Evolution Following Spinodal Decomposition of the Pseudoternary Compound (Pb0.3Sn0.1Ge0.6)Te
journal, November 2009

  • Dado, Boaz; Gelbstein, Yaniv; Mogilansky, Dimitri
  • Journal of Electronic Materials, Vol. 39, Issue 9
  • DOI: 10.1007/s11664-009-0980-3

Ab initio relativistic pseudopotential study of the zero-temperature structural properties of SnTe and PbTe
journal, August 1985

High pressure structural phase transitions in IV–VI semiconductors
journal, February 2003

Soft phonon mode and ferroelectricity in GeTe
journal, August 1970

Coherent fluctuations and nucleation in isotropic solids
journal, October 1962

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

Diatomic Ferroelectrics
journal, October 1966

Observation of soft TO-phonon in SnTe by Raman scattering
journal, July 1977

Kinetics of non-equilibrium lithium incorporation in LiFePO4
journal, July 2011

  • Malik, Rahul; Zhou, Fei; Ceder, G.
  • Nature Materials, Vol. 10, Issue 8
  • DOI: 10.1038/nmat3065

Effects of anharmonic strain on the phase stability of epitaxial films and superlattices: Applications to noble metals
journal, February 1998

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

Electronic and structural anomalies in lead chalcogenides
journal, May 1997

First-Principles Theory of Competing Order Types, Phase Separation, and Phonon Spectra in Thermoelectric AgPb m SbTe m + 2 Alloys
journal, October 2008

Electronic structure calculations of lead chalcogenides PbS, PbSe, PbTe
journal, May 2002

  • Lach-hab, Mohammed; Papaconstantopoulos, Dimitrios A.; Mehl, Michael J.
  • Journal of Physics and Chemistry of Solids, Vol. 63, Issue 5
  • DOI: 10.1016/S0022-3697(01)00237-2

Model for Configurational Thermodynamics in Ionic Systems
journal, March 1995

Ab initio prediction of ordered ground-state structures in ZrO 2 -Y 2 O 3
journal, April 2008

Electronic structure and phase stability of MgO, ZnO, CdO, and related ternary alloys
journal, June 2008

Large Enhancements in the Thermoelectric Power Factor of Bulk PbTe at High Temperature by Synergistic Nanostructuring
journal, October 2008

  • Sootsman, Joseph R.; Kong, Huijun; Uher, Ctirad
  • Angewandte Chemie International Edition, Vol. 47, Issue 45, p. 8618-8622
  • DOI: 10.1002/anie.200803934

Thermodynamic properties of PbTe, PbSe, and PbS: First-principles study
journal, July 2009

Giant anharmonic phonon scattering in PbTe
journal, June 2011

  • Delaire, O.; Ma, J.; Marty, K.
  • Nature Materials, Vol. 10, Issue 8, p. 614-619
  • DOI: 10.1038/nmat3035

Quantum Dot Superlattice Thermoelectric Materials and Devices
journal, September 2002

On spinodal decomposition
journal, September 1961

Theory of the structural phase transition of GeTe
journal, October 1987

Spinodal Decomposition and Nucleation and Growth as a Means to Bulk Nanostructured Thermoelectrics:  Enhanced Performance in Pb 1- x Sn x Te−PbS
journal, August 2007

  • Androulakis, John; Lin, Chia-Her; Kong, Hun-Jin
  • Journal of the American Chemical Society, Vol. 129, Issue 31
  • DOI: 10.1021/ja071875h

A Contribution to the Phase Diagram of the Quasibinary System Pb[S (1− x ) Te x ]
journal, January 1985

Electronic structure, structural properties, and dielectric functions of IV-VI semiconductors: PbSe and PbTe
journal, June 2000

New and Old Concepts in Thermoelectric Materials
journal, November 2009

  • Sootsman, Joseph R.; Chung, Duck Young; Kanatzidis, Mercouri G.
  • Angewandte Chemie International Edition, Vol. 48, Issue 46, p. 8616-8639
  • DOI: 10.1002/anie.200900598

Strained endotaxial nanostructures with high thermoelectric figure of merit
journal, January 2011

  • Biswas, Kanishka; He, Jiaqing; Zhang, Qichun
  • Nature Chemistry, Vol. 3, Issue 2
  • DOI: 10.1038/nchem.955

Inhomogeneous Electron Gas
journal, November 1964

On spinodal decomposition in cubic crystals
journal, March 1962

Thermopower enhancement in PbTe with Pb precipitates
journal, September 2005

  • Heremans, Joseph P.; Thrush, Christopher M.; Morelli, Donald T.
  • Journal of Applied Physics, Vol. 98, Issue 6
  • DOI: 10.1063/1.2037209

Short-range-order types in binary alloys: a reflection of coherent phase stability
journal, March 2000

Carrier density dependence of soft TO-phonon in SnTe by Raman scattering
journal, November 1977

First-principles theory of short-range order, electronic excitations, and spin polarization in Ni-V and Pd-V alloys
journal, September 1995

Special quasirandom structures
journal, July 1990

Cu-Au, Ag-Au, Cu-Ag, and Ni-Au intermetallics: First-principles study of temperature-composition phase diagrams and structures
journal, March 1998

High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys
journal, May 2008

First-principles calculation of alloy phase diagrams: The renormalized-interaction approach
journal, August 1989