Post density functional theoretical studies of highly polar semiconductive Pb(Ti1-xNix)O3-x solid solutions: Effects of cation arrangement on band gap

Gou, G. Y.; Bennett, J. W.; Takenaka, H.; Rappe, A. M.

doi:10.1103/PhysRevB.83.205115

Title: Post density functional theoretical studies of highly polar semiconductive Pb(Ti_1-xNi_x)O_3-x solid solutions: Effects of cation arrangement on band gap

Authors:: Gou, G. Y.; Bennett, J. W.; Takenaka, H.; Rappe, A. M.

Publication Date:: Wed May 18 00:00:00 EDT 2011

Sponsoring Org.:: USDOE

OSTI Identifier:: 1099402

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: 83 Journal Issue: 20; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Gou, G. Y., Bennett, J. W., Takenaka, H., and Rappe, A. M. Post density functional theoretical studies of highly polar semiconductive Pb(Ti1-xNix)O3-x solid solutions: Effects of cation arrangement on band gap.  United States: N. p., 2011. 
Web.  doi:10.1103/PhysRevB.83.205115.

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                    Gou, G. Y., Bennett, J. W., Takenaka, H., & Rappe, A. M. Post density functional theoretical studies of highly polar semiconductive Pb(Ti1-xNix)O3-x solid solutions: Effects of cation arrangement on band gap.  United States.  https://doi.org/10.1103/PhysRevB.83.205115

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                    Gou, G. Y., Bennett, J. W., Takenaka, H., and Rappe, A. M. Wed .  
"Post density functional theoretical studies of highly polar semiconductive Pb(Ti1-xNix)O3-x solid solutions: Effects of cation arrangement on band gap".  United States.  https://doi.org/10.1103/PhysRevB.83.205115.

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@article{osti_1099402,

  title        = {Post density functional theoretical studies of highly polar semiconductive Pb(Ti1-xNix)O3-x solid solutions: Effects of cation arrangement on band gap},

  author       = {Gou, G. Y. and Bennett, J. W. and Takenaka, H. and Rappe, A. M.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.83.205115},

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

  number       = 20,

  volume       = 83,

  place        = {United States},

  year         = {Wed May 18 00:00:00 EDT 2011},

  month        = {Wed May 18 00:00:00 EDT 2011}

}

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Title: Post density functional theoretical studies of highly polar semiconductive Pb(Ti1-xNix)O3-x solid solutions: Effects of cation arrangement on band gap

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Electronic structure of possible nickelate analogs to the cuprates journal, March 1999

Effect of self-consistency on quasiparticles in solids journal, July 2006

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Character of the insulating state in NiO: A mixture of charge-transfer and Mott-Hubbard character journal, March 2005

Photovoltaic effects in BiFeO3 journal, August 2009

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Photoassisted water decomposition by ferroelectric lead zirconate titanate ceramics with anomalous photovoltaic effects journal, June 1986

Pb-free semiconductor ferroelectrics: A theoretical study of Pd-substituted Ba ( Ti 1 − x Ce x ) O 3 solid solutions journal, November 2010

Symmetric vs. asymmetric linear M-X-M linkages in molecules, polymers, and extended networks journal, April 1986

NiO: Correlated Band Structure of a Charge-Transfer Insulator journal, October 2007

New Highly Polar Semiconductor Ferroelectrics through d 8 Cation-O Vacancy Substitution into PbTiO 3 : A Theoretical Study journal, December 2008

Magnitude and Origin of the Band Gap in NiO journal, December 1984

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Switchable Ferroelectric Diode and Photovoltaic Effect in BiFeO 3 journal, February 2009

Theory of polarization of crystalline solids journal, January 1993

Rationale for mixing exact exchange with density functional approximations journal, December 1996

Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides journal, April 2008

Dynamical atomic charges: The case of AB O 3 compounds journal, September 1998

Macroscopic polarization in crystalline dielectrics: the geometric phase approach journal, July 1994

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Generalized Gradient Approximation Made Simple
journal, October 1996

Electronic structure of possible nickelate analogs to the cuprates
journal, March 1999

Effect of self-consistency on quasiparticles in solids
journal, July 2006

High‐voltage bulk photovoltaic effect and the photorefractive process in LiNbO ₃
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Growth and characterization of transparent Pb(Zi,Ti)O3 capacitor on glass substrate
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Screened hybrid density functionals applied to solids
journal, April 2006

Special points for Brillouin-zone integrations
journal, June 1976

Characterization of electronic structure and defect states of thin epitaxial BiFeO3 films by UV-visible absorption and cathodoluminescence spectroscopies
journal, June 2008

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

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journal, November 2002

New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
journal, August 1965

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journal, December 2003

Re-examination of half-metallic ferromagnetism for doped LaMnO ₃ in a quasiparticle self-consistent GW method
journal, June 2009

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journal, March 2008

Designed nonlocal pseudopotentials for enhanced transferability
journal, May 1999

Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
journal, October 1986

Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density-Functional Calculations
journal, September 2008

First-principles study of spontaneous polarization in multiferroic $Bi Fe O_{3}$
journal, January 2005

Relations between the Concentrations of Imperfections in Crystalline Solids
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Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: Application to Si, SiC, AlAs, InAs, NaH, and KH
journal, April 2003

First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators
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Photoassisted water decomposition by ferroelectric lead zirconate titanate ceramics with anomalous photovoltaic effects
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Pb-free semiconductor ferroelectrics: A theoretical study of Pd-substituted $Ba ({Ti}_{1 - x} {Ce}_{x}) O_{3}$ solid solutions
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Theory of polarization of crystalline solids
journal, January 1993

Rationale for mixing exact exchange with density functional approximations
journal, December 1996

Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides
journal, April 2008

Dynamical atomic charges: The case of $AB O_{3}$ compounds
journal, September 1998

Macroscopic polarization in crystalline dielectrics: the geometric phase approach
journal, July 1994

X-ray and neutron diffraction study of ferroelectric PbTiO ₂
journal, February 1956

Large polarization-dependent photovoltages in ceramic BaTiO3 + 5 wt.% CaTiO3
journal, April 1973

Magnetic ordering and exchange effects in the antiferromagnetic solid solutions ${Mn}_{x} {Ni}_{1 - x} O$
journal, June 1983

$Li Nb O_{3}$ ground- and excited-state properties from first-principles calculations
journal, January 2008

Optimized pseudopotentials
journal, January 1990

Epitaxial BiFeO₃ Multiferroic Thin Film Heterostructures
journal, March 2003

Linear response approach to the calculation of the effective interaction parameters in the $LDA + U$ method
journal, January 2005