Prediction of A2BX4 metal-chalcogenide compounds via first-principles thermodynamics
- Authors:
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1102928
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 86 Journal Issue: 1; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Zhang, X., Stevanović, V., d’Avezac, M., Lany, S., and Zunger, Alex. Prediction of A2BX4 metal-chalcogenide compounds via first-principles thermodynamics. United States: N. p., 2012.
Web. doi:10.1103/PhysRevB.86.014109.
Zhang, X., Stevanović, V., d’Avezac, M., Lany, S., & Zunger, Alex. Prediction of A2BX4 metal-chalcogenide compounds via first-principles thermodynamics. United States. https://doi.org/10.1103/PhysRevB.86.014109
Zhang, X., Stevanović, V., d’Avezac, M., Lany, S., and Zunger, Alex. Mon .
"Prediction of A2BX4 metal-chalcogenide compounds via first-principles thermodynamics". United States. https://doi.org/10.1103/PhysRevB.86.014109.
@article{osti_1102928,
title = {Prediction of A2BX4 metal-chalcogenide compounds via first-principles thermodynamics},
author = {Zhang, X. and Stevanović, V. and d’Avezac, M. and Lany, S. and Zunger, Alex},
abstractNote = {},
doi = {10.1103/PhysRevB.86.014109},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 1,
volume = 86,
place = {United States},
year = {Mon Jul 16 00:00:00 EDT 2012},
month = {Mon Jul 16 00:00:00 EDT 2012}
}
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https://doi.org/10.1103/PhysRevB.86.014109
https://doi.org/10.1103/PhysRevB.86.014109
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Works referenced in this record:
Materials Availability Expands the Opportunity for Large-Scale Photovoltaics Deployment
journal, March 2009
- Wadia, Cyrus; Alivisatos, A. Paul; Kammen, Daniel M.
- Environmental Science & Technology, Vol. 43, Issue 6
Magnetism without Magnetic Ions: Percolation, Exchange, and Formation Energies of Magnetism-Promoting Intrinsic Defects in CaO
journal, March 2006
- Osorio-Guillén, J.; Lany, S.; Barabash, S. V.
- Physical Review Letters, Vol. 96, Issue 10
Doping Rules and Doping Prototypes in A2BO4 Spinel Oxides
journal, October 2011
- Paudel, Tula R.; Zakutayev, Andriy; Lany, Stephan
- Advanced Functional Materials, Vol. 21, Issue 23
Search for improved transparent conducting oxides: A fundamental investigation of CdO, Cd2SnO4, and Zn2SnO4
journal, November 2000
- Coutts, T. J.; Young, D. L.; Li, X.
- Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 18, Issue 6
Stability of coherently strained semiconductor superlattices
journal, January 1990
- Dandrea, R. G.; Bernard, J. E.; Wei, S. -H.
- Physical Review Letters, Vol. 64, Issue 1
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 78, Issue 7
Preparation of LiTi2O4 single crystals with the spinel structure
journal, February 1992
- Akimoto, J.; Gotoh, Y.; Kawaguchi, K.
- Journal of Solid State Chemistry, Vol. 96, Issue 2
Quantum Monte Carlo simulations of solids
journal, January 2001
- Foulkes, W. M. C.; Mitas, L.; Needs, R. J.
- Reviews of Modern Physics, Vol. 73, Issue 1
Europium chromium sulfide, EuCr2S4, and some isotypic compounds
journal, May 1971
- Omloo, W. P. F. A. M.; Bommerson, J. C.; Heikens, H. H.
- Physica Status Solidi (a), Vol. 5, Issue 2
Systematization of the stable crystal structure of all -type binary compounds: A pseudopotential orbital-radii approach
journal, December 1980
- Zunger, Alex
- Physical Review B, Vol. 22, Issue 12
The inverse band-structure problem of finding an atomic configuration with given electronic properties
journal, November 1999
- Franceschetti, Alberto; Zunger, Alex
- Nature, Vol. 402, Issue 6757
Photovoltaic effects in CdV2S4 single crystals and structures based on them
journal, June 2003
- Vaipolin, A. A.; Nikolaev, Yu. A.; Polushina, I. K.
- Semiconductors, Vol. 37, Issue 6
Topological Insulators in Ternary Compounds with a Honeycomb Lattice
journal, April 2011
- Zhang, Hai-Jun; Chadov, Stanislav; Müchler, Lukas
- Physical Review Letters, Vol. 106, Issue 15
First-Principles Determination of Multicomponent Hydride Phase Diagrams: Application to the Li-Mg-N-H System
journal, September 2007
- R. Akbarzadeh, A.; Ozoliņš, V.; Wolverton, C.
- Advanced Materials, Vol. 19, Issue 20
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
Transparent Conducting Oxides in the ZnO-In 2 O 3 -SnO 2 System
journal, June 2010
- Hoel, Cathleen A.; Mason, Thomas O.; Gaillard, Jean-François
- Chemistry of Materials, Vol. 22, Issue 12
Diagrammatic Separation of Different Crystal Structures of A2BX4 Compounds Without Energy Minimization: A Pseudopotential Orbital Radii Approach
journal, May 2010
- Zhang, Xiuwen; Zunger, Alex
- Advanced Functional Materials, Vol. 20, Issue 12
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998
- Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
- Physical Review B, Vol. 57, Issue 3, p. 1505-1509
Order and Phase Stability in Alloys
book, January 1993
- Ducastelle, F.
- Springer Series in Solid-State Sciences
Li−Fe−P−O 2 Phase Diagram from First Principles Calculations
journal, February 2008
- Ong, Shyue Ping; Wang, Lei; Kang, Byoungwoo
- Chemistry of Materials, Vol. 20, Issue 5
Defect physics of the chalcopyrite semiconductor
journal, April 1998
- Zhang, S. B.; Wei, Su-Huai; Zunger, Alex
- Physical Review B, Vol. 57, Issue 16
Universal Electrostatic Origin of Cation Ordering in A 2 BO 4 Spinel Oxides
journal, August 2011
- Stevanović, Vladan; d’Avezac, Mayeul; Zunger, Alex
- Journal of the American Chemical Society, Vol. 133, Issue 30
Band-Gap Design of Quaternary (In,Ga)(As,Sb) Semiconductors via the Inverse-Band-Structure Approach
journal, May 2008
- Piquini, Paulo; Graf, Peter A.; Zunger, Alex
- Physical Review Letters, Vol. 100, Issue 18
Global space-group optimization problem: Finding the stablest crystal structure without constraints
journal, March 2007
- Trimarchi, Giancarlo; Zunger, Alex
- Physical Review B, Vol. 75, Issue 10
Comparative ab initio study of half-Heusler compounds for optoelectronic applications
journal, September 2010
- Gruhn, Thomas
- Physical Review B, Vol. 82, Issue 12
I-II-V half-Heusler compounds for optoelectronics: Ab initio calculations
journal, February 2010
- Kieven, David; Klenk, Reiner; Naghavi, Shahab
- Physical Review B, Vol. 81, Issue 7
New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design
journal, May 2002
- Belsky, Alec; Hellenbrandt, Mariette; Karen, Vicky Lynn
- Acta Crystallographica Section B Structural Science, Vol. 58, Issue 3
Predicting Crystal Structures with Data Mining of Quantum Calculations
journal, September 2003
- Curtarolo, Stefano; Morgan, Dane; Persson, Kristin
- Physical Review Letters, Vol. 91, Issue 13
High-throughput electronic band structure calculations: Challenges and tools
journal, August 2010
- Setyawan, Wahyu; Curtarolo, Stefano
- Computational Materials Science, Vol. 49, Issue 2
First-principles calculation of temperature-composition phase diagrams of semiconductor alloys
journal, April 1990
- Wei, S. -H.; Ferreira, L. G.; Zunger, Alex
- Physical Review B, Vol. 41, Issue 12
Oxidation energies of transition metal oxides within the framework
journal, May 2006
- Wang, Lei; Maxisch, Thomas; Ceder, Gerbrand
- Physical Review B, Vol. 73, Issue 19
ZnIr2O4, a p-type transparent oxide semiconductor in the class of spinel zinc-d6-transition metal oxide
journal, January 2007
- Dekkers, Matthijn; Rijnders, Guus; Blank, Dave H. A.
- Applied Physics Letters, Vol. 90, Issue 2
Semiconductor thermochemistry in density functional calculations
journal, December 2008
- Lany, Stephan
- Physical Review B, Vol. 78, Issue 24
Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies
journal, March 2012
- Stevanović, Vladan; Lany, Stephan; Zhang, Xiuwen
- Physical Review B, Vol. 85, Issue 11
Structural and Magnetic Properties of the Ternary Manganese Compound Semiconductors MnAl2Te4, MnIn2Te4, and MnIn2Se4
journal, July 1991
- Döll, G.; Anghel, A.; Baumann, J. R.
- Physica Status Solidi (a), Vol. 126, Issue 1
Thermodynamics and structural chemistry of compounds in the system MgOTiO2
journal, November 1984
- Wechsler, Barry A.; Navrotsky, Alexandra
- Journal of Solid State Chemistry, Vol. 55, Issue 2
Accessing the Excess: An Atomistic Approach to Excesses at Planar Defects and Dislocations in Ordered Compounds
journal, March 1998
- Finnis, M. W.
- physica status solidi (a), Vol. 166, Issue 1
Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory
journal, June 2010
- Hautier, Geoffroy; Fischer, Christopher C.; Jain, Anubhav
- Chemistry of Materials, Vol. 22, Issue 12
Origins of the doping asymmetry in oxides: Hole doping in NiO versus electron doping in ZnO
journal, June 2007
- Lany, Stephan; Osorio-Guillén, Jorge; Zunger, Alex
- Physical Review B, Vol. 75, Issue 24
First-principles statistical mechanics of structural stability of intermetallic compounds
journal, July 1991
- Lu, Z. W.; Wei, S. -H.; Zunger, Alex
- Physical Review B, Vol. 44, Issue 2
Cluster-Doping Approach for Wide-Gap Semiconductors: The Case of -Type ZnO
journal, June 2003
- Wang, L. G.; Zunger, Alex
- Physical Review Letters, Vol. 90, Issue 25
Predicting crystal structure by merging data mining with quantum mechanics
journal, July 2006
- Fischer, Christopher C.; Tibbetts, Kevin J.; Morgan, Dane
- Nature Materials, Vol. 5, Issue 8