Vibrational contributions to the phase stability of PbS-PbTe alloys
- Authors:
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1227528
- Grant/Contract Number:
- FG02-07ER46433; AC02-05CH11231
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Name: Physical Review B Journal Volume: 92 Journal Issue: 17; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Doak, Jeff W., Wolverton, C., and Ozoliņš, Vidvuds. Vibrational contributions to the phase stability of PbS-PbTe alloys. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.92.174306.
Doak, Jeff W., Wolverton, C., & Ozoliņš, Vidvuds. Vibrational contributions to the phase stability of PbS-PbTe alloys. United States. https://doi.org/10.1103/PhysRevB.92.174306
Doak, Jeff W., Wolverton, C., and Ozoliņš, Vidvuds. Mon .
"Vibrational contributions to the phase stability of PbS-PbTe alloys". United States. https://doi.org/10.1103/PhysRevB.92.174306.
@article{osti_1227528,
title = {Vibrational contributions to the phase stability of PbS-PbTe alloys},
author = {Doak, Jeff W. and Wolverton, C. and Ozoliņš, Vidvuds},
abstractNote = {},
doi = {10.1103/PhysRevB.92.174306},
journal = {Physical Review B},
number = 17,
volume = 92,
place = {United States},
year = {Mon Nov 30 00:00:00 EST 2015},
month = {Mon Nov 30 00:00:00 EST 2015}
}
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1103/PhysRevB.92.174306
https://doi.org/10.1103/PhysRevB.92.174306
Other availability
Cited by: 17 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Ni-Au: A testing ground for theories of phase stability
journal, May 1997
- Wolverton, C.; Zunger, Alex
- Computational Materials Science, Vol. 8, Issue 1-2
Thermodynamic states and phase diagrams for bulk-incoherent, bulk-coherent, and epitaxially-coherent semiconductor alloys: Application to cubic (Ga,In)N
journal, May 2008
- Liu, Jefferson Z.; Zunger, Alex
- Physical Review B, Vol. 77, Issue 20
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
Anomalous Lattice Dynamics near the Ferroelectric Instability in PbTe
journal, October 2011
- Zhang, Yi; Ke, Xuezhi; Kent, Paul R. C.
- Physical Review Letters, Vol. 107, Issue 17
Recent progress in relaxor ferroelectrics with perovskite structure
journal, January 2006
- Bokov, A. A.; Ye, Z. -G.
- Journal of Materials Science, Vol. 41, Issue 1
The Molar Heats of Lead Sulphide, Selenide and Telluride in the Temperature Range 20 K to 260 K
journal, July 1954
- Parkinson, D. H.; Quarrington, J. E.
- Proceedings of the Physical Society. Section A, Vol. 67, Issue 7
Microstructure-Lattice Thermal Conductivity Correlation in Nanostructured PbTe 0.7 S 0.3 Thermoelectric Materials
journal, March 2010
- He, Jiaqing; Girard, Steven N.; Kanatzidis, Mercouri G.
- Advanced Functional Materials, Vol. 20, Issue 5
First-principles calculation of the thermodynamics of alloys: Effect of lattice vibrations
journal, June 2006
- Gan, C. K.; Feng, Y. P.; Srolovitz, D. J.
- Physical Review B, Vol. 73, Issue 23
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Soft phonon mode and ferroelectricity in GeTe
journal, August 1970
- Steigmeier, E. F.; Harbeke, G.
- Solid State Communications, Vol. 8, Issue 16
Electronic properties of random alloys: Special quasirandom structures
journal, November 1990
- Wei, S. -H.; Ferreira, L. G.; Bernard, James E.
- Physical Review B, Vol. 42, Issue 15
Introduction to Lattice Dynamics
book, February 2010
- Dove, Martin T.
- Cambridge Topics in Mineral Physics and Chemistry
Large Vibrational Effects upon Calculated Phase Boundaries in Al-Sc
journal, January 2001
- Ozoliņš, V.; Asta, M.
- Physical Review Letters, Vol. 86, Issue 3
Diatomic Ferroelectrics
journal, October 1966
- Pawley, G. S.; Cochran, W.; Cowley, R. A.
- Physical Review Letters, Vol. 17, Issue 14
Heat capacity of PbS: Isotope effects
journal, August 2007
- Cardona, M.; Kremer, R. K.; Lauck, R.
- Physical Review B, Vol. 76, Issue 7
Observation of soft TO-phonon in SnTe by Raman scattering
journal, July 1977
- Sugai, S.; Murase, K.; Kawamura, H.
- Solid State Communications, Vol. 23, Issue 2, p. 127-129
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
High Thermoelectric Performance via Hierarchical Compositionally Alloyed Nanostructures
journal, May 2013
- Zhao, Li-Dong; Hao, Shiqiang; Lo, Shih-Han
- Journal of the American Chemical Society, Vol. 135, Issue 19
Theoretical Prediction and Experimental Confirmation of Unusual Ternary Ordered Semiconductor Compounds in Sr–Pb–S System
journal, January 2014
- Hao, Shiqiang; Zhao, Li-Dong; Chen, Chang-Qiang
- Journal of the American Chemical Society, Vol. 136, Issue 4
Elastic Constants, Thermal Expansion, and Debye Temperature of Lead Telluride
journal, July 1968
- Houston, Bland; Strakna, R. E.; Belson, Henry S.
- Journal of Applied Physics, Vol. 39, Issue 8
Die Konstitution der Mischkristalle und die Raumf�llung der Atome
journal, January 1921
- Vegard, L.
- Zeitschrift f�r Physik, Vol. 5, Issue 1
Entropically Stabilized Local Dipole Formation in Lead Chalcogenides
journal, December 2010
- Bozin, E. S.; Malliakas, C. D.; Souvatzis, P.
- Science, Vol. 330, Issue 6011
Anharmonicity and atomic distribution of SnTe and PbTe thermoelectrics
journal, December 2014
- Li, C. W.; Ma, J.; Cao, H. B.
- Physical Review B, Vol. 90, Issue 21
Structural, vibrational, and thermodynamic properties of Al-Sc alloys and intermetallic compounds
journal, August 2001
- Asta, M.; Ozoliņš, V.
- Physical Review B, Vol. 64, Issue 9
Vibrational thermodynamics of materials
journal, May 2010
- Fultz, Brent
- Progress in Materials Science, Vol. 55, Issue 4
Ab initio phonon dispersions for PbTe
journal, December 2008
- An, Jiming; Subedi, Alaska; Singh, D. J.
- Solid State Communications, Vol. 148, Issue 9-10
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
LevelScheme: A level scheme drawing and scientific figure preparation system for Mathematica
journal, September 2005
- Caprio, M. A.
- Computer Physics Communications, Vol. 171, Issue 2
Effect of thermal disorder on high figure of merit in PbTe
journal, July 2012
- Kim, Hyoungchul; Kaviany, Massoud
- Physical Review B, Vol. 86, Issue 4
Electronic and structural anomalies in lead chalcogenides
journal, May 1997
- Wei, Su-Huai; Zunger, Alex
- Physical Review B, Vol. 55, Issue 20
First-Principles Theory of Competing Order Types, Phase Separation, and Phonon Spectra in Thermoelectric Alloys
journal, October 2008
- Barabash, S. V.; Ozolins, V.; Wolverton, C.
- Physical Review Letters, Vol. 101, Issue 15
Molar heat capacity of GeTe, SnTe, and PbTe from 0.9 to 60 K
journal, April 1976
- Bevolo, A. J.; Shanks, H. R.; Eckels, D. E.
- Physical Review B, Vol. 13, Issue 8
High ZT in p-Type (PbTe) 1–2 x (PbSe) x (PbS) x Thermoelectric Materials
journal, February 2014
- Korkosz, Rachel J.; Chasapis, Thomas C.; Lo, Shih-han
- Journal of the American Chemical Society, Vol. 136, Issue 8
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Lattice dynamics reveals a local symmetry breaking in the emergent dipole phase of PbTe
journal, August 2012
- Jensen, Kirsten M. Ø.; Božin, Emil S.; Malliakas, Christos D.
- Physical Review B, Vol. 86, Issue 8
Algebraic Representation of Thermodynamic Properties and the Classification of Solutions
journal, February 1948
- Redlich, Otto; Kister, A. T.
- Industrial & Engineering Chemistry, Vol. 40, Issue 2
First-principles theory of the coherency strain, defect energetics, and solvus boundaries in the system
journal, December 2008
- Barabash, S. V.; Ozolins, V.; Wolverton, C.
- Physical Review B, Vol. 78, Issue 21
Heat capacity and thermodynamic properties of lead selenide and lead telluride
journal, November 2009
- Pashinkin, A. S.; Mikhailova, M. S.; Malkova, A. S.
- Inorganic Materials, Vol. 45, Issue 11
Microscopic mechanism of low thermal conductivity in lead telluride
journal, April 2012
- Shiga, Takuma; Shiomi, Junichiro; Ma, Jie
- Physical Review B, Vol. 85, Issue 15
Dipole glass and ferroelectricity in random-site electric dipole systems
journal, October 1990
- Vugmeister, B. E.; Glinchuk, M. D.
- Reviews of Modern Physics, Vol. 62, Issue 4
Anomalous resistivity near the ferroelectric phase transition in (Pb, Ge, Sn)Te alloy semiconductors
journal, October 1979
- Takaoka, S.; Murase, K.
- Physical Review B, Vol. 20, Issue 7
First-Principles Approach to Nonlinear Lattice Dynamics: Anomalous Spectra in PbTe
journal, September 2014
- Chen, Yue; Ai, Xinyuan; Marianetti, C. A.
- Physical Review Letters, Vol. 113, Issue 10
Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles
journal, May 2014
- Skelton, Jonathan M.; Parker, Stephen C.; Togo, Atsushi
- Physical Review B, Vol. 89, Issue 20
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
In Situ Nanostructure Generation and Evolution within a Bulk Thermoelectric Material to Reduce Lattice Thermal Conductivity
journal, August 2010
- Girard, Steven N.; He, Jiaqing; Li, Changpeng
- Nano Letters, Vol. 10, Issue 8
The crystal structure of IV-VI compounds. I. Classification and description
journal, September 1980
- Littlewood, P. B.
- Journal of Physics C: Solid State Physics, Vol. 13, Issue 26
Convergence acceleration of iterative sequences. the case of scf iteration
journal, July 1980
- Pulay, Péter
- Chemical Physics Letters, Vol. 73, Issue 2
Phonon Self-Energy and Origin of Anomalous Neutron Scattering Spectra in SnTe and PbTe Thermoelectrics
journal, April 2014
- Li, C. W.; Hellman, O.; Ma, J.
- Physical Review Letters, Vol. 112, Issue 17
Electrocaloric Effect and a New Type of Impurity Mode
journal, August 1965
- Lombardo, G.; Pohl, R. O.
- Physical Review Letters, Vol. 15, Issue 7
Coherent and incoherent phase stabilities of thermoelectric rocksalt IV-VI semiconductor alloys
journal, October 2012
- Doak, Jeff W.; Wolverton, C.
- Physical Review B, Vol. 86, Issue 14
Configurational Thermodynamics of Solid Solutions
book, January 1979
- Fontaine, D. De
- Solid State Physics
Giant anharmonic phonon scattering in PbTe
journal, June 2011
- Delaire, O.; Ma, J.; Marty, K.
- Nature Materials, Vol. 10, Issue 8, p. 614-619
Thermodynamic properties of PbTe, PbSe, and PbS: First-principles study
journal, July 2009
- Zhang, Yi; Ke, Xuezhi; Chen, Changfeng
- Physical Review B, Vol. 80, Issue 2
Lead Is Not Off Center in PbTe: The Importance of -Space Phase Information in Extended X-Ray Absorption Fine Structure Spectroscopy
journal, August 2013
- Keiber, T.; Bridges, F.; Sales, B. C.
- Physical Review Letters, Vol. 111, Issue 9
Coherent phase stability in Al-Zn and Al-Cu fcc alloys: The role of the instability of fcc Zn
journal, December 1999
- Müller, S.; Wang, L. -W.; Zunger, Alex
- Physical Review B, Vol. 60, Issue 24
Phase separation and nanostructuring in the thermoelectric material studied using the atomic pair distribution function technique
journal, July 2009
- Lin, He; Božin, E. S.; Billinge, S. J. L.
- Physical Review B, Vol. 80, Issue 4
Theory of the structural phase transition of GeTe
journal, October 1987
- Rabe, K. M.; Joannopoulos, J. D.
- Physical Review B, Vol. 36, Issue 12
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
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
A Contribution to the Phase Diagram of the Quasibinary System Pb[S (1− x ) Te x ]
journal, January 1985
- Leute, Volkmar; Volkmer, Norbert
- Zeitschrift für Physikalische Chemie, Vol. 144, Issue 144
On the application of mean-field and landau theory to displacive phase transitions
journal, November 1992
- Dove, Martin T.; Giddy, A. P.; Heine, V.
- Ferroelectrics, Vol. 136, Issue 1
Direct Evidence of Cation Disorder in Thermoelectric Lead Chalcogenides PbTe and PbS
journal, June 2013
- Kastbjerg, Sofie; Bindzus, Niels; Søndergaard, Martin
- Advanced Functional Materials, Vol. 23, Issue 44
First-principles phase diagram calculations for the system NaCl–KCl: The role of excess vibrational entropy
journal, January 2006
- Burton, B. P.; van de Walle, A.
- Chemical Geology, Vol. 225, Issue 3-4
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
Extraordinary role of Hg in enhancing the thermoelectric performance of p-type SnTe
journal, January 2015
- Tan, Gangjian; Shi, Fengyuan; Doak, Jeff W.
- Energy & Environmental Science, Vol. 8, Issue 1
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Strained endotaxial nanostructures with high thermoelectric figure of merit
journal, January 2011
- Biswas, Kanishka; He, Jiaqing; Zhang, Qichun
- Nature Chemistry, Vol. 3, Issue 2
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Order, miscibility, and electronic structure of alloys and (Ag,Bi,Sb)Te precipitates in rocksalt matrix: A first-principles study
journal, February 2010
- Barabash, S. V.; Ozolins, V.
- Physical Review B, Vol. 81, Issue 7
First-principles theory of vibrational effects on the phase stability of Cu-Au compounds and alloys
journal, September 1998
- Ozoliņš, V.; Wolverton, C.; Zunger, Alex
- Physical Review B, Vol. 58, Issue 10
Carrier density dependence of soft TO-phonon in SnTe by Raman scattering
journal, November 1977
- Sugai, S.; Murase, K.; Katayama, S.
- Solid State Communications, Vol. 24, Issue 5
First-principles theory of short-range order, electronic excitations, and spin polarization in Ni-V and Pd-V alloys
journal, September 1995
- Wolverton, C.; Zunger, Alex
- Physical Review B, Vol. 52, Issue 12
Special quasirandom structures
journal, July 1990
- Zunger, Alex; Wei, S.-H.; Ferreira, L. G.
- Physical Review Letters, Vol. 65, Issue 3, p. 353-356
Thermoelectrics from Abundant Chemical Elements: High-Performance Nanostructured PbSe–PbS
journal, July 2011
- Androulakis, John; Todorov, Iliya; He, Jiaqing
- Journal of the American Chemical Society, Vol. 133, Issue 28
High Thermoelectric Performance of p-Type SnTe via a Synergistic Band Engineering and Nanostructuring Approach
journal, May 2014
- Tan, Gangjian; Zhao, Li-Dong; Shi, Fengyuan
- Journal of the American Chemical Society, Vol. 136, Issue 19
The effect of lattice vibrations on substitutional alloy thermodynamics
journal, January 2002
- van de Walle, A.; Ceder, G.
- Reviews of Modern Physics, Vol. 74, Issue 1
Cu-Au, Ag-Au, Cu-Ag, and Ni-Au intermetallics: First-principles study of temperature-composition phase diagrams and structures
journal, March 1998
- Ozoliņš, V.; Wolverton, C.; Zunger, Alex
- Physical Review B, Vol. 57, Issue 11
Crystal structure and stability of complex precipitate phases in Al–Cu–Mg–(Si) and Al–Zn–Mg alloys
journal, September 2001
- Wolverton, C.
- Acta Materialia, Vol. 49, Issue 16
Hydrogen in aluminum: First-principles calculations of structure and thermodynamics
journal, April 2004
- Wolverton, C.; Ozoliņš, V.; Asta, M.
- Physical Review B, Vol. 69, Issue 14