Structural phase transitions in Si and SiO2 crystals via the random phase approximation

Xiao, Bing; Sun, Jianwei; Ruzsinszky, Adrienn; Feng, Jing; Perdew, John P.

doi:10.1103/PhysRevB.86.094109

Title: Structural phase transitions in Si and SiO₂ crystals via the random phase approximation

Authors:: Xiao, Bing; Sun, Jianwei; Ruzsinszky, Adrienn; Feng, Jing; Perdew, John P.

Publication Date:: Fri Sep 14 00:00:00 EDT 2012

Sponsoring Org.:: USDOE

OSTI Identifier:: 1103333

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: 9; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Xiao, Bing, Sun, Jianwei, Ruzsinszky, Adrienn, Feng, Jing, and Perdew, John P. Structural phase transitions in Si and SiO2 crystals via the random phase approximation.  United States: N. p., 2012. 
Web.  doi:10.1103/PhysRevB.86.094109.

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                    Xiao, Bing, Sun, Jianwei, Ruzsinszky, Adrienn, Feng, Jing, & Perdew, John P. Structural phase transitions in Si and SiO2 crystals via the random phase approximation.  United States.  https://doi.org/10.1103/PhysRevB.86.094109

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                    Xiao, Bing, Sun, Jianwei, Ruzsinszky, Adrienn, Feng, Jing, and Perdew, John P. Fri .  
"Structural phase transitions in Si and SiO2 crystals via the random phase approximation".  United States.  https://doi.org/10.1103/PhysRevB.86.094109.

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@article{osti_1103333,

  title        = {Structural phase transitions in Si and SiO2 crystals via the random phase approximation},

  author       = {Xiao, Bing and Sun, Jianwei and Ruzsinszky, Adrienn and Feng, Jing and Perdew, John P.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.86.094109},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 9,

  volume       = 86,

  place        = {United States},

  year         = {Fri Sep 14 00:00:00 EDT 2012},

  month        = {Fri Sep 14 00:00:00 EDT 2012}

}

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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

The RPA Atomization Energy Puzzle
journal, November 2009

Ruzsinszky, Adrienn; Perdew, John P.; Csonka, Gábor I.
Journal of Chemical Theory and Computation, Vol. 6, Issue 1
DOI: 10.1021/ct900518k

A first-principles study of weakly bound molecules using exact exchange and the random phase approximation
journal, January 2010

Nguyen, Huy-Viet; Galli, Giulia
The Journal of Chemical Physics, Vol. 132, Issue 4
DOI: 10.1063/1.3299247

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
journal, July 2009

Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I.
Physical Review Letters, Vol. 103, Issue 2
DOI: 10.1103/PhysRevLett.103.026403

Ab initio Calculation of van der Waals Bonded Molecular Crystals
journal, May 2009

Lu, Deyu; Li, Yan; Rocca, Dario
Physical Review Letters, Vol. 102, Issue 20
DOI: 10.1103/PhysRevLett.102.206411

Accurate surface and adsorption energies from many-body perturbation theory
journal, July 2010

Schimka, L.; Harl, J.; Stroppa, A.
Nature Materials, Vol. 9, Issue 9
DOI: 10.1038/nmat2806

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
The Journal of Chemical Physics, Vol. 118, Issue 18
DOI: 10.1063/1.1564060

Advanced Correlation Functionals: Application to Bulk Materials and Localized Systems ^†
journal, December 2007

García-González, P.; Fernández, J. J.; Marini, Andrea
The Journal of Physical Chemistry A, Vol. 111, Issue 49
DOI: 10.1021/jp0746998

van der Waals Interactions in Molecular Assemblies from First-Principles Calculations
journal, February 2010

Li, Yan; Lu, Deyu; Nguyen, Huy-Viet
The Journal of Physical Chemistry A, Vol. 114, Issue 4
DOI: 10.1021/jp9095425

Density functionals from many-body perturbation theory: The band gap for semiconductors and insulators
journal, April 2006

Grüning, Myrta; Marini, Andrea; Rubio, Angel
The Journal of Chemical Physics, Vol. 124, Issue 15
DOI: 10.1063/1.2189226

Accurate Bulk Properties from Approximate Many-Body Techniques
journal, July 2009

Harl, Judith; Kresse, Georg
Physical Review Letters, Vol. 103, Issue 5
DOI: 10.1103/PhysRevLett.103.056401

Optimized-effective-potential method with exact exchange and exact RPA correlation-3d metals
journal, January 1998

Kotani, Takao; Akai, Hisazumi
Journal of Magnetism and Magnetic Materials, Vol. 177-181
DOI: 10.1016/S0304-8853(97)00441-1

Generalized Gradient Theory for Silica Phase Transitions
journal, January 1996

Hamann, D. R.
Physical Review Letters, Vol. 76, Issue 4
DOI: 10.1103/PhysRevLett.76.660

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
DOI: 10.1103/PhysRevB.59.1758

Ab initio calculation of the thermodynamic properties and atomic temperature factors of ${SiO}_{2}$ α-quartz and stishovite
journal, April 1995

Lee, Changyol; Gonze, Xavier
Physical Review B, Vol. 51, Issue 13
DOI: 10.1103/PhysRevB.51.8610

Molecular tests of the random phase approximation to the exchange-correlation energy functional
journal, October 2001

Furche, Filipp
Physical Review B, Vol. 64, Issue 19
DOI: 10.1103/PhysRevB.64.195120

A simple but fully nonlocal correction to the random phase approximation
journal, March 2011

Ruzsinszky, Adrienn; Perdew, John P.; Csonka, Gábor I.
The Journal of Chemical Physics, Vol. 134, Issue 11
DOI: 10.1063/1.3569483

Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
journal, September 2003

Tao, Jianmin; Perdew, John P.; Staroverov, Viktor N.
Physical Review Letters, Vol. 91, Issue 14
DOI: 10.1103/PhysRevLett.91.146401

Solid-solid phase transitions and soft phonon modes in highly condensed Si
journal, June 1985

Chang, K. J.; Cohen, Marvin L.
Physical Review B, Vol. 31, Issue 12
DOI: 10.1103/PhysRevB.31.7819

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008

Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I.
Physical Review Letters, Vol. 100, Issue 13
DOI: 10.1103/PhysRevLett.100.136406

Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works
journal, June 1980

Langreth, David C.; Perdew, John P.
Physical Review B, Vol. 21, Issue 12
DOI: 10.1103/PhysRevB.21.5469

Efficient calculation of exact exchange and RPA correlation energies in the adiabatic-connection fluctuation-dissipation theory
journal, May 2009

Nguyen, Huy-Viet; de Gironcoli, Stefano
Physical Review B, Vol. 79, Issue 20
DOI: 10.1103/PhysRevB.79.205114

Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
journal, December 1982

Perdew, John P.; Parr, Robert G.; Levy, Mel
Physical Review Letters, Vol. 49, Issue 23
DOI: 10.1103/PhysRevLett.49.1691

Diamond to $β$ -tin phase transition in Si within diffusion quantum Monte Carlo
journal, November 2010

Maezono, Ryo; Drummond, N. D.; Ma, A.
Physical Review B, Vol. 82, Issue 18
DOI: 10.1103/PhysRevB.82.184108

Density functional for short-range correlation: Accuracy of the random-phase approximation for isoelectronic energy changes
journal, June 2000

Yan, Zidan; Perdew, John P.; Kurth, Stefan
Physical Review B, Vol. 61, Issue 24
DOI: 10.1103/PhysRevB.61.16430

Electron correlation energies from scaled exchange-correlation kernels: Importance of spatial versus temporal nonlocality
journal, May 2000

Lein, Manfred; Gross, E. K. U.; Perdew, John P.
Physical Review B, Vol. 61, Issue 20
DOI: 10.1103/PhysRevB.61.13431

Pressure-induced phase transitions in solid Si, ${SiO}_{2},$ and Fe: Performance of local-spin-density and generalized-gradient-approximation density functionals
journal, November 1998

Zupan, Aleš; Blaha, Peter; Schwarz, Karlheinz
Physical Review B, Vol. 58, Issue 17
DOI: 10.1103/PhysRevB.58.11266

Temperature and Dynamical Effects on the High-Pressure Cubic-Diamond ? ?-Tin Phase Transition in Si and Ge
journal, January 1999

Ga�l-Nagy, K.; Bauer, A.; Schmitt, M.
physica status solidi (b), Vol. 211, Issue 1
DOI: 10.1002/(SICI)1521-3951(199901)211:1<275::AID-PSSB275>3.0.CO;2-O

Phase transformation in Si from semiconducting diamond to metallic $β -Sn$ phase in QMC and DFT under hydrostatic and anisotropic stress
journal, July 2010

Hennig, R. G.; Wadehra, A.; Driver, K. P.
Physical Review B, Vol. 82, Issue 1
DOI: 10.1103/PhysRevB.82.014101

Quantum Monte Carlo computations of phase stability, equations of state, and elasticity of high-pressure silica
journal, May 2010

Driver, K. P.; Cohen, R. E.; Wu, Z.
Proceedings of the National Academy of Sciences, Vol. 107, Issue 21
DOI: 10.1073/pnas.0912130107

Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation
journal, January 2012

Hellgren, Maria; Rohr, Daniel R.; Gross, E. K. U.
The Journal of Chemical Physics, Vol. 136, Issue 3
DOI: 10.1063/1.3676174

Gibbs2: A new version of the quasi-harmonic model code. I. Robust treatment of the static data
journal, August 2011

Otero-de-la-Roza, A.; Luaña, Víctor
Computer Physics Communications, Vol. 182, Issue 8
DOI: 10.1016/j.cpc.2011.04.016

Insights into Current Limitations of Density Functional Theory
journal, August 2008

Cohen, A. J.; Mori-Sanchez, P.; Yang, W.
Science, Vol. 321, Issue 5890
DOI: 10.1126/science.1158722

Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids
journal, March 2010

Harl, Judith; Schimka, Laurids; Kresse, Georg
Physical Review B, Vol. 81, Issue 11
DOI: 10.1103/PhysRevB.81.115126

Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
journal, November 1983

Perdew, John P.; Levy, Mel
Physical Review Letters, Vol. 51, Issue 20
DOI: 10.1103/PhysRevLett.51.1884

Range-Separated Approach to the RPA Correlation Applied to the van der Waals Bond and to Diffusion of Defects
journal, June 2012

Bruneval, Fabien
Physical Review Letters, Vol. 108, Issue 25
DOI: 10.1103/PhysRevLett.108.256403

Implementation and performance of the frequency-dependent $G W$ method within the PAW framework
journal, July 2006

Shishkin, M.; Kresse, G.
Physical Review B, Vol. 74, Issue 3
DOI: 10.1103/PhysRevB.74.035101

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Title: Structural phase transitions in Si and SiO2 crystals via the random phase approximation

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

The RPA Atomization Energy Puzzle journal, November 2009

A first-principles study of weakly bound molecules using exact exchange and the random phase approximation journal, January 2010

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry journal, July 2009

Ab initio Calculation of van der Waals Bonded Molecular Crystals journal, May 2009

Accurate surface and adsorption energies from many-body perturbation theory journal, July 2010

Hybrid functionals based on a screened Coulomb potential journal, May 2003

Advanced Correlation Functionals: Application to Bulk Materials and Localized Systems † journal, December 2007

van der Waals Interactions in Molecular Assemblies from First-Principles Calculations journal, February 2010

Density functionals from many-body perturbation theory: The band gap for semiconductors and insulators journal, April 2006

Accurate Bulk Properties from Approximate Many-Body Techniques journal, July 2009

Optimized-effective-potential method with exact exchange and exact RPA correlation-3d metals journal, January 1998

Generalized Gradient Theory for Silica Phase Transitions journal, January 1996

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

Ab initio calculation of the thermodynamic properties and atomic temperature factors of SiO 2 α-quartz and stishovite journal, April 1995

Molecular tests of the random phase approximation to the exchange-correlation energy functional journal, October 2001

A simple but fully nonlocal correction to the random phase approximation journal, March 2011

Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids journal, September 2003

Solid-solid phase transitions and soft phonon modes in highly condensed Si journal, June 1985

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces journal, April 2008

Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works journal, June 1980

Efficient calculation of exact exchange and RPA correlation energies in the adiabatic-connection fluctuation-dissipation theory journal, May 2009

Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy journal, December 1982

Diamond to β -tin phase transition in Si within diffusion quantum Monte Carlo journal, November 2010

Density functional for short-range correlation: Accuracy of the random-phase approximation for isoelectronic energy changes journal, June 2000

Electron correlation energies from scaled exchange-correlation kernels: Importance of spatial versus temporal nonlocality journal, May 2000

Pressure-induced phase transitions in solid Si, SiO 2 , and Fe: Performance of local-spin-density and generalized-gradient-approximation density functionals journal, November 1998

Temperature and Dynamical Effects on the High-Pressure Cubic-Diamond ? ?-Tin Phase Transition in Si and Ge journal, January 1999

Phase transformation in Si from semiconducting diamond to metallic β -Sn phase in QMC and DFT under hydrostatic and anisotropic stress journal, July 2010

Quantum Monte Carlo computations of phase stability, equations of state, and elasticity of high-pressure silica journal, May 2010

Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation journal, January 2012

Gibbs2: A new version of the quasi-harmonic model code. I. Robust treatment of the static data journal, August 2011

Insights into Current Limitations of Density Functional Theory journal, August 2008

Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids journal, March 2010

Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities journal, November 1983

Range-Separated Approach to the RPA Correlation Applied to the van der Waals Bond and to Diffusion of Defects journal, June 2012

Implementation and performance of the frequency-dependent G W method within the PAW framework journal, July 2006

Title: Structural phase transitions in Si and SiO₂ crystals via the random phase approximation

Generalized Gradient Approximation Made Simple
journal, October 1996

The RPA Atomization Energy Puzzle
journal, November 2009

A first-principles study of weakly bound molecules using exact exchange and the random phase approximation
journal, January 2010

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
journal, July 2009

Ab initio Calculation of van der Waals Bonded Molecular Crystals
journal, May 2009

Accurate surface and adsorption energies from many-body perturbation theory
journal, July 2010

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Advanced Correlation Functionals: Application to Bulk Materials and Localized Systems ^†
journal, December 2007

van der Waals Interactions in Molecular Assemblies from First-Principles Calculations
journal, February 2010

Density functionals from many-body perturbation theory: The band gap for semiconductors and insulators
journal, April 2006

Accurate Bulk Properties from Approximate Many-Body Techniques
journal, July 2009

Optimized-effective-potential method with exact exchange and exact RPA correlation-3d metals
journal, January 1998

Generalized Gradient Theory for Silica Phase Transitions
journal, January 1996

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

Ab initio calculation of the thermodynamic properties and atomic temperature factors of ${SiO}_{2}$ α-quartz and stishovite
journal, April 1995

Molecular tests of the random phase approximation to the exchange-correlation energy functional
journal, October 2001

A simple but fully nonlocal correction to the random phase approximation
journal, March 2011

Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
journal, September 2003

Solid-solid phase transitions and soft phonon modes in highly condensed Si
journal, June 1985

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008

Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works
journal, June 1980

Efficient calculation of exact exchange and RPA correlation energies in the adiabatic-connection fluctuation-dissipation theory
journal, May 2009

Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
journal, December 1982

Diamond to $β$ -tin phase transition in Si within diffusion quantum Monte Carlo
journal, November 2010

Density functional for short-range correlation: Accuracy of the random-phase approximation for isoelectronic energy changes
journal, June 2000

Electron correlation energies from scaled exchange-correlation kernels: Importance of spatial versus temporal nonlocality
journal, May 2000

Pressure-induced phase transitions in solid Si, ${SiO}_{2},$ and Fe: Performance of local-spin-density and generalized-gradient-approximation density functionals
journal, November 1998

Temperature and Dynamical Effects on the High-Pressure Cubic-Diamond ? ?-Tin Phase Transition in Si and Ge
journal, January 1999

Phase transformation in Si from semiconducting diamond to metallic $β -Sn$ phase in QMC and DFT under hydrostatic and anisotropic stress
journal, July 2010

Quantum Monte Carlo computations of phase stability, equations of state, and elasticity of high-pressure silica
journal, May 2010

Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation
journal, January 2012

Gibbs2: A new version of the quasi-harmonic model code. I. Robust treatment of the static data
journal, August 2011

Insights into Current Limitations of Density Functional Theory
journal, August 2008

Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids
journal, March 2010

Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
journal, November 1983

Range-Separated Approach to the RPA Correlation Applied to the van der Waals Bond and to Diffusion of Defects
journal, June 2012

Implementation and performance of the frequency-dependent $G W$ method within the PAW framework
journal, July 2006