Prediction of A2BX4 metal-chalcogenide compounds via first-principles thermodynamics

Zhang, X.; Stevanović, V.; d’Avezac, M.; Lany, S.; Zunger, Alex

doi:10.1103/PhysRevB.86.014109

Title: Prediction of A₂BX₄ metal-chalcogenide compounds via first-principles thermodynamics

Authors:: Zhang, X.; Stevanović, V.; d’Avezac, M.; Lany, S.; Zunger, Alex

Publication Date:: Mon Jul 16 00:00:00 EDT 2012

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.

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                    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

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                    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.

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@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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Title: Prediction of A2BX4 metal-chalcogenide compounds via first-principles thermodynamics

Citation Formats

Materials Availability Expands the Opportunity for Large-Scale Photovoltaics Deployment journal, March 2009

Magnetism without Magnetic Ions: Percolation, Exchange, and Formation Energies of Magnetism-Promoting Intrinsic Defects in CaO journal, March 2006

Doping Rules and Doping Prototypes in A2BO4 Spinel Oxides journal, October 2011

Search for improved transparent conducting oxides: A fundamental investigation of CdO, Cd2SnO4, and Zn2SnO4 journal, November 2000

Stability of coherently strained semiconductor superlattices journal, January 1990

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] journal, February 1997

Preparation of LiTi2O4 single crystals with the spinel structure journal, February 1992

Quantum Monte Carlo simulations of solids journal, January 2001

Europium chromium sulfide, EuCr2S4, and some isotypic compounds journal, May 1971

Systematization of the stable crystal structure of all AB -type binary compounds: A pseudopotential orbital-radii approach journal, December 1980

The inverse band-structure problem of finding an atomic configuration with given electronic properties journal, November 1999

Photovoltaic effects in CdV2S4 single crystals and structures based on them journal, June 2003

Topological Insulators in Ternary Compounds with a Honeycomb Lattice journal, April 2011

First-Principles Determination of Multicomponent Hydride Phase Diagrams: Application to the Li-Mg-N-H System journal, September 2007

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

Transparent Conducting Oxides in the ZnO-In 2 O 3 -SnO 2 System journal, June 2010

Diagrammatic Separation of Different Crystal Structures of A2BX4 Compounds Without Energy Minimization: A Pseudopotential Orbital Radii Approach journal, May 2010

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

Order and Phase Stability in Alloys book, January 1993

Li−Fe−P−O 2 Phase Diagram from First Principles Calculations journal, February 2008

Defect physics of the CuInSe 2 chalcopyrite semiconductor journal, April 1998

Universal Electrostatic Origin of Cation Ordering in A 2 BO 4 Spinel Oxides journal, August 2011

Band-Gap Design of Quaternary (In,Ga)(As,Sb) Semiconductors via the Inverse-Band-Structure Approach journal, May 2008

Global space-group optimization problem: Finding the stablest crystal structure without constraints journal, March 2007

Comparative ab initio study of half-Heusler compounds for optoelectronic applications journal, September 2010

I-II-V half-Heusler compounds for optoelectronics: Ab initio calculations journal, February 2010

New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design journal, May 2002

Predicting Crystal Structures with Data Mining of Quantum Calculations journal, September 2003

High-throughput electronic band structure calculations: Challenges and tools journal, August 2010

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

Oxidation energies of transition metal oxides within the GGA + U framework journal, May 2006

ZnIr2O4, a p-type transparent oxide semiconductor in the class of spinel zinc-d6-transition metal oxide journal, January 2007

Semiconductor thermochemistry in density functional calculations journal, December 2008

Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies journal, March 2012

Structural and Magnetic Properties of the Ternary Manganese Compound Semiconductors MnAl2Te4, MnIn2Te4, and MnIn2Se4 journal, July 1991

Thermodynamics and structural chemistry of compounds in the system MgOTiO2 journal, November 1984

Accessing the Excess: An Atomistic Approach to Excesses at Planar Defects and Dislocations in Ordered Compounds journal, March 1998

Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory journal, June 2010

Origins of the doping asymmetry in oxides: Hole doping in NiO versus electron doping in ZnO journal, June 2007

First-principles statistical mechanics of structural stability of intermetallic compounds journal, July 1991

Cluster-Doping Approach for Wide-Gap Semiconductors: The Case of p -Type ZnO journal, June 2003

Predicting crystal structure by merging data mining with quantum mechanics journal, July 2006

Title: Prediction of A₂BX₄ metal-chalcogenide compounds via first-principles thermodynamics

Materials Availability Expands the Opportunity for Large-Scale Photovoltaics Deployment
journal, March 2009

Magnetism without Magnetic Ions: Percolation, Exchange, and Formation Energies of Magnetism-Promoting Intrinsic Defects in CaO
journal, March 2006

Doping Rules and Doping Prototypes in A2BO4 Spinel Oxides
journal, October 2011

Search for improved transparent conducting oxides: A fundamental investigation of CdO, Cd2SnO4, and Zn2SnO4
journal, November 2000

Stability of coherently strained semiconductor superlattices
journal, January 1990

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997

Preparation of LiTi2O4 single crystals with the spinel structure
journal, February 1992

Quantum Monte Carlo simulations of solids
journal, January 2001

Europium chromium sulfide, EuCr2S4, and some isotypic compounds
journal, May 1971

Systematization of the stable crystal structure of all $AB$ -type binary compounds: A pseudopotential orbital-radii approach
journal, December 1980

The inverse band-structure problem of finding an atomic configuration with given electronic properties
journal, November 1999

Photovoltaic effects in CdV2S4 single crystals and structures based on them
journal, June 2003

Topological Insulators in Ternary Compounds with a Honeycomb Lattice
journal, April 2011

First-Principles Determination of Multicomponent Hydride Phase Diagrams: Application to the Li-Mg-N-H System
journal, September 2007

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

Transparent Conducting Oxides in the ZnO-In ₂ O ₃ -SnO ₂ System
journal, June 2010

Diagrammatic Separation of Different Crystal Structures of A2BX4 Compounds Without Energy Minimization: A Pseudopotential Orbital Radii Approach
journal, May 2010

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

Order and Phase Stability in Alloys
book, January 1993

Li−Fe−P−O ₂ Phase Diagram from First Principles Calculations
journal, February 2008

Defect physics of the ${CuInSe}_{2}$ chalcopyrite semiconductor
journal, April 1998

Universal Electrostatic Origin of Cation Ordering in A ₂ BO ₄ Spinel Oxides
journal, August 2011

Band-Gap Design of Quaternary (In,Ga)(As,Sb) Semiconductors via the Inverse-Band-Structure Approach
journal, May 2008

Global space-group optimization problem: Finding the stablest crystal structure without constraints
journal, March 2007

Comparative ab initio study of half-Heusler compounds for optoelectronic applications
journal, September 2010

I-II-V half-Heusler compounds for optoelectronics: Ab initio calculations
journal, February 2010

New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design
journal, May 2002

Predicting Crystal Structures with Data Mining of Quantum Calculations
journal, September 2003

High-throughput electronic band structure calculations: Challenges and tools
journal, August 2010

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

Oxidation energies of transition metal oxides within the $GGA + U$ framework
journal, May 2006

ZnIr2O4, a p-type transparent oxide semiconductor in the class of spinel zinc-d6-transition metal oxide
journal, January 2007

Semiconductor thermochemistry in density functional calculations
journal, December 2008

Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies
journal, March 2012

Structural and Magnetic Properties of the Ternary Manganese Compound Semiconductors MnAl2Te4, MnIn2Te4, and MnIn2Se4
journal, July 1991

Thermodynamics and structural chemistry of compounds in the system MgOTiO2
journal, November 1984

Accessing the Excess: An Atomistic Approach to Excesses at Planar Defects and Dislocations in Ordered Compounds
journal, March 1998

Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory
journal, June 2010

Origins of the doping asymmetry in oxides: Hole doping in NiO versus electron doping in ZnO
journal, June 2007

First-principles statistical mechanics of structural stability of intermetallic compounds
journal, July 1991

Cluster-Doping Approach for Wide-Gap Semiconductors: The Case of $p$ -Type ZnO
journal, June 2003

Predicting crystal structure by merging data mining with quantum mechanics
journal, July 2006