메뉴 건너뛰기




Volumn 118, Issue 25, 2014, Pages 13514-13524

First-principles characterization of the P21ab ferroelectric phase of aurivillius Bi2WO6

Author keywords

[No Author keywords available]

Indexed keywords

BISMUTH COMPOUNDS; CALCULATIONS; DENSITY FUNCTIONAL THEORY; FERROELECTRIC MATERIALS; FERROELECTRICITY; GROUND STATE; PIEZOELECTRICITY; TUNGSTEN COMPOUNDS;

EID: 84920678129     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp504674k     Document Type: Article
Times cited : (48)

References (38)
  • 2
    • 0000627945 scopus 로고
    • Mixed Bismuth Oxides with Layer Lattices. I. Structure Type of cacb2bi2o9
    • Aurivillius, B. Mixed Bismuth Oxides With Layer Lattices. I. Structure Type of CaCb2Bi2O9. Ark. Kemmi 1949, 1, 463-499.
    • (1949) Ark. Kemmi , vol.1 , pp. 463-499
    • Aurivillius, B.1
  • 3
    • 34547438664 scopus 로고    scopus 로고
    • Hydrothermal synthesis of bi2wo6 uniform hierarchical microspheres
    • Y. Li, Y.; Liu, J.; Huang, X.; Li, G. Hydrothermal Synthesis of Bi2WO6 Uniform Hierarchical Microspheres. Cryst. Growth Des. 2007, 7, 1350-1355.
    • (2007) Cryst. Growth Des. , vol.7 , pp. 1350-1355
    • Li, Y.Y.1    Liu, J.2    Huang, X.3    Li, G.4
  • 4
    • 17744400349 scopus 로고    scopus 로고
    • Detecting different oxygen-ion jump pathways in bi2wo6 with 1-and 2-dimensional o-17 mas nmr spectroscopy
    • Kim, N.; Vannier, R. N.; Grey, C. P. Detecting Different Oxygen-Ion Jump Pathways in Bi2WO6 With 1-And 2-Dimensional O-17 MAS NMR Spectroscopy. Chem. Mater. 2005, 17, 1952-1958.
    • (2005) Chem. Mater. , vol.17 , pp. 1952-1958
    • Kim, N.1    Vannier, R.N.2    Grey, C.P.3
  • 5
    • 0033235174 scopus 로고    scopus 로고
    • H2 and o2 evolution from aqueous solutions on layered oxides photocatalysts consisting of bi3+ with 6s2 configuration and d0 transition metal ions
    • Kudo, A.; Hijii, S. H2 and O2 Evolution From Aqueous Solutions on Layered Oxides Photocatalysts Consisting of Bi3+ with 6s2 Configuration and d0 Transition Metal Ions. Chem. Lett. 1999, 10, 1103-1104.
    • (1999) Chem. Lett. , vol.10 , pp. 1103-1104
    • Kudo, A.1    Hijii, S.2
  • 6
    • 32144433005 scopus 로고    scopus 로고
    • Unusual high-temperature structural behaviour in ferroelectric bi2wo6
    • McDowell, N. A.; Knight, K. S.; Lightfoot, P. Unusual High-Temperature Structural Behaviour in Ferroelectric Bi2WO6. Chem. Eur. J. 2006, 12, 1493-1499.
    • (2006) Chem. Eur. J. , vol.12 , pp. 1493-1499
    • McDowell, N.A.1    Knight, K.S.2    Lightfoot, P.3
  • 7
    • 84864912852 scopus 로고    scopus 로고
    • First-principles study of the ferroelectric aurivillius phase bi2wo6
    • Djani, H.; Bousquet, E.; Kellou, A.; Ghosez, Ph. First-Principles Study of the Ferroelectric Aurivillius Phase Bi2WO6. Phys. Rev. B 2012, 86, 054107.
    • (2012) Phys. Rev. B , vol.86 , pp. 054107
    • Djani, H.1    Bousquet, E.2    Kellou, A.3    Ghosez, Ph.4
  • 8
    • 0022532032 scopus 로고
    • Polymorphism and properties of bi2wo6 and bi2moo6
    • Yanovskii, V. K.; Voronkova, V. I. Polymorphism and Properties of Bi2WO6 and Bi2MoO6. Phys. Status Solidi (A) 1986, 93, 57-66.
    • (1986) Phys. Status Solidi (A) , vol.93 , pp. 57-66
    • Yanovskii, V.K.1    Voronkova, V.I.2
  • 14
    • 0001608014 scopus 로고
    • Additional condition for transferability in pseudopotentials
    • Teter, M. P. Additional Condition For Transferability in Pseudopotentials. Phys. Rev. B 1993, 48, 5031-5041.
    • (1993) Phys. Rev. B , vol.48 , pp. 5031-5041
    • Teter, M.P.1
  • 15
    • 1842816907 scopus 로고
    • Special points for brillouin-zone integrations
    • Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations. Phys. Rev. B 1979, 13, 5188-5192.
    • (1979) Phys. Rev. B , vol.13 , pp. 5188-5192
    • Monkhorst, H.J.1    Pack, J.D.2
  • 16
    • 84986439201 scopus 로고
    • Optimization of equilibrium geometries and transition states
    • Schlegel, H. B. Optimization of Equilibrium Geometries and Transition States. J. Comput. Chem. 1982, 3, 214-218.
    • (1982) J. Comput. Chem. , vol.3 , pp. 214-218
    • Schlegel, H.B.1
  • 17
    • 0001096933 scopus 로고    scopus 로고
    • Dynamical matrices, born effective charges, dielectric permittivity tensors and interatomic force constants from density functional perturbation theory
    • Gonze, X.; Lee, C. Dynamical Matrices, Born Effective Charges, Dielectric Permittivity Tensors and Interatomic Force Constants From Density Functional Perturbation Theory. Phys. Rev. B 1997, 55, 10355-10368.
    • (1997) Phys. Rev. B , vol.55 , pp. 10355-10368
    • Gonze, X.1    Lee, C.2
  • 18
    • 20144361848 scopus 로고    scopus 로고
    • Nonlinear optical susceptibilities, raman efficiencies and electro-optic tensors from first-principles density functional perturbation theory
    • Veithen, M.; Gonze, X.; Ghosez, Ph. Nonlinear Optical Susceptibilities, Raman Efficiencies and Electro-Optic Tensors From First-Principles Density Functional Perturbation Theory. Phys. Rev. B 2005, 71, 125107.
    • (2005) Phys. Rev. B , vol.71 , pp. 125107
    • Veithen, M.1    Gonze, X.2    Ghosez, Ph.3
  • 19
    • 19744381452 scopus 로고    scopus 로고
    • First-principles study of the electro-optic effect in ferroelectric oxides
    • Veithen, M.; Gonze, X.; Ghosez, Ph. First-Principles Study of the Electro-Optic Effect in Ferroelectric Oxides. Phys. Rev. Lett. 2004, 93, 187401.
    • (2004) Phys. Rev. Lett. , vol.93 , pp. 187401
    • Veithen, M.1    Gonze, X.2    Ghosez, Ph.3
  • 20
    • 33646506462 scopus 로고    scopus 로고
    • Dynamics charge tensors and infrared spectra of the crystalline quaterthiophene polymorph phases from first-principles calculations
    • Hermet, P.; Bantignies, J. L.; Sauvajol, J. L.; Johnson, M. R. Dynamics Charge Tensors and Infrared Spectra of The Crystalline Quaterthiophene Polymorph Phases From First-Principles Calculations. Synth. Met. 2006, 156, 519-524.
    • (2006) Synth. Met. , vol.156 , pp. 519-524
    • Hermet, P.1    Bantignies, J.L.2    Sauvajol, J.L.3    Johnson, M.R.4
  • 22
    • 0001135836 scopus 로고    scopus 로고
    • Dynamical atomic charges: The case of abo3 compounds
    • Ghosez, Ph.; Michenaud, J. P.; Gonze, X. Dynamical Atomic Charges: The Case of ABO3 Compounds. Phys. Rev. B 1998, 58, 6224-6240.
    • (1998) Phys. Rev. B , vol.58 , pp. 6224-6240
    • Ghosez, Ph.1    Michenaud, J.P.2    Gonze, X.3
  • 24
    • 36049040368 scopus 로고    scopus 로고
    • First-principles calculations of the nonlinear optical susceptibilities and raman scattering spectra of lithium niobate
    • Hermet, P.; Veithen, M.; Ghosez, Ph. First-Principles Calculations of the Nonlinear Optical Susceptibilities and Raman Scattering Spectra of Lithium Niobate. J. Phys.: Condens. Matter 2007, 19, 456202.
    • (2007) J. Phys.: Condens. Matter , vol.19 , pp. 456202
    • Hermet, P.1    Veithen, M.2    Ph, G.3
  • 25
    • 65549157183 scopus 로고    scopus 로고
    • Raman scattering intensities in batio3 and pbtio3 prototypical ferroelectrics from density functional theory
    • Hermet, P.; Veithen, M.; Ghosez, Ph. Raman Scattering Intensities in BaTiO3 and PbTiO3 Prototypical Ferroelectrics From Density Functional Theory. J. Phys.: Condens. Matter 2009, 21, 215901.
    • (2009) J. Phys.: Condens. Matter , vol.21 , pp. 215901
    • Hermet, P.1    Veithen, M.2    Ghosez, Ph.3
  • 26
    • 3342914252 scopus 로고
    • Density-polarization functional theory of the response of a periodic insulating solid to an electric field
    • Gonze, X.; Ghosez, Ph.; Godby, R. W. Density-Polarization Functional Theory of the Response of a Periodic Insulating Solid to an Electric Field. Phys. Rev. Lett. 1995, 74, 4035-4038.
    • (1995) Phys. Rev. Lett. , vol.74 , pp. 4035-4038
    • Gonze, X.1    Ghosez, Ph.2    Godby, R.W.3
  • 27
    • 33744591405 scopus 로고
    • Linear optical response in silicon and germanium including self-energy effects
    • Levine, Z. H.; Allan, D. C. Linear Optical Response in Silicon and Germanium Including Self-Energy Effects. Phys. Rev. Lett. 1989, 63, 1719-1722.
    • (1989) Phys. Rev. Lett. , vol.63 , pp. 1719-1722
    • Levine, Z.H.1    Allan, D.C.2
  • 28
    • 33749159370 scopus 로고    scopus 로고
    • Systematic treatment of displacements, strains and electric fields in density-functional perturbation theory
    • Wu, X.; Vanderbilt, D.; Hamman, D. R. Systematic Treatment of Displacements, Strains and Electric Fields in Density-Functional Perturbation Theory. Phys. Rev. B 2005, 72, 035105.
    • (2005) Phys. Rev. B , vol.72 , pp. 035105
    • Wu, X.1    Vanderbilt, D.2    Hamman, D.R.3
  • 29
    • 34347393110 scopus 로고    scopus 로고
    • Raman and infrared spectra of multiferroic bismuth ferrite from first principles
    • Hermet, P.; Goffinet, M.; Kreisel, J.; Ghosez, Ph. Raman and Infrared Spectra of Multiferroic Bismuth Ferrite From First Principles. Phys. Rev. B 2007, 75, 220102(R).
    • (2007) Phys. Rev. B , vol.75 , pp. 220102R
    • Hermet, P.1    Goffinet, M.2    Kreisel, J.3    Ghosez, Ph.4
  • 30
    • 28244439273 scopus 로고    scopus 로고
    • First-order raman spectra of abáás1/2báás1/2o3 double perovskites
    • Prosandeev, S. A.; Waghmare, U.; Levin, I.; Maslar, J. First-Order Raman Spectra of ABáAs1/2BáAs1/2O3 Double Perovskites. Phys. Rev. B 2005, 71, 214307.
    • (2005) Phys. Rev. B , vol.71 , pp. 214307
    • Prosandeev, S.A.1    Waghmare, U.2    Levin, I.3    Maslar, J.4
  • 31
    • 35348909212 scopus 로고    scopus 로고
    • Raman spectra and lattice dynamics of cubic gauche nitrogen
    • Caracas, R. Raman Spectra and Lattice Dynamics of Cubic Gauche Nitrogen. J. Chem. Phys. 2007, 127, 144510.
    • (2007) J. Chem. Phys. , vol.127 , pp. 144510
    • Caracas, R.1
  • 33
    • 33244482818 scopus 로고    scopus 로고
    • First principles determination of elastic constants and chemical bonding of titanium boride (tib) on the basis of density functional theory
    • Panda, K. B.; Chandran, K. S. R. First Principles Determination of Elastic Constants and Chemical Bonding of Titanium Boride (TiB) on The Basis of Density Functional Theory. Acta Mater. 2006, 54, 1641-1657.
    • (2006) Acta Mater. , vol.54 , pp. 1641-1657
    • Panda, K.B.1    Chandran, K.S.R.2
  • 34
    • 0000129461 scopus 로고    scopus 로고
    • Intrinsic piezoelectric response in perovskite alloys: Pmn-pt versus pzt
    • Bellaiche, L.; Vanderbilt, D. Intrinsic Piezoelectric Response in Perovskite Alloys: PMN-PT Versus PZT. Phys. Rev. Lett. 1999, 83, 1347-1350.
    • (1999) Phys. Rev. Lett. , vol.83 , pp. 1347-1350
    • Bellaiche, L.1    Vanderbilt, D.2
  • 37
    • 0001323217 scopus 로고    scopus 로고
    • Calculation of second-order optical response in semiconductors
    • Hughes, J. L. P.; Sipe, J. E. Calculation of Second-Order Optical Response in Semiconductors. Phys. Rev. B 1996, 53, 10751-10763.
    • (1996) Phys. Rev. B , vol.53 , pp. 10751-10763
    • Hughes, J.L.P.1    Sipe, J.E.2
  • 38
    • 33746307948 scopus 로고
    • Nonlinear dielectric polarization in optical media
    • Kleinman, D. A. Nonlinear Dielectric Polarization in Optical Media. Phys. Rev. 1962, 126, 1977-1979.
    • (1962) Phys. Rev. , vol.126 , pp. 1977-1979
    • Kleinman, D.A.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.