메뉴 건너뛰기




Volumn 118, Issue 29, 2014, Pages 15565-15572

Computational investigation of electron small polarons in α-MoO 3

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; IONS; LITHIUM; MOLYBDENUM OXIDE; VAN DER WAALS FORCES;

EID: 84904966112     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp503065x     Document Type: Article
Times cited : (46)

References (55)
  • 2
    • 33846068816 scopus 로고    scopus 로고
    • Molybdenum Trioxide Nanostructures: The Evolution from Helical Nanosheets to Crosslike Nanoflowers to Nanobelts
    • Li, G.; Jiang, L.; Pang, S.; Peng, H.; Zhang, Z. Molybdenum Trioxide Nanostructures: The Evolution from Helical Nanosheets to Crosslike Nanoflowers to Nanobelts J. Phys. Chem. B 2006, 110, 24472-24475
    • (2006) J. Phys. Chem. B , vol.110 , pp. 24472-24475
    • Li, G.1    Jiang, L.2    Pang, S.3    Peng, H.4    Zhang, Z.5
  • 6
    • 75749124968 scopus 로고    scopus 로고
    • 3 with Iso-oriented Nanocrystalline Walls for Thin-film Pseudocapacitors
    • 3 with Iso-oriented Nanocrystalline Walls for Thin-film Pseudocapacitors Nat. Mater. 2010, 9, 146-151
    • (2010) Nat. Mater. , vol.9 , pp. 146-151
    • Brezesinski, T.1    Wang, J.2    Tolbert, S.3    Dunn, B.4
  • 7
    • 80052522870 scopus 로고    scopus 로고
    • 3 Nanowires as Electrochemical Pseudocapacitor Materials
    • 3 Nanowires as Electrochemical Pseudocapacitor Materials Chem. Commun. 2011, 47, 10305-10307
    • (2011) Chem. Commun. , vol.47 , pp. 10305-10307
    • Liang, R.1    Cao, H.2    Qian, D.3
  • 9
    • 77949725888 scopus 로고    scopus 로고
    • Influences of Evaporation Temperature on Electronic Structures and Electrical Properties of Molybdenum Oxide in Organic Light Emitting Devices
    • Lin, C.-T.; Yeh, C.-H.; Chen, M.-H.; Hsu, S.-H.; Wu, C.-I.; Pi, T.-W. Influences of Evaporation Temperature on Electronic Structures and Electrical Properties of Molybdenum Oxide in Organic Light Emitting Devices J. Appl. Phys. 2010, 107, 053703-053703
    • (2010) J. Appl. Phys. , vol.107 , pp. 053703-053703
    • Lin, C.-T.1    Yeh, C.-H.2    Chen, M.-H.3    Hsu, S.-H.4    Wu, C.-I.5    Pi, T.-W.6
  • 13
    • 79954601074 scopus 로고    scopus 로고
    • 3 Core-shell Nanobelts and Their Extraordinarily High Reversible Capacity as Lithium-ion Battery Anodes
    • 3 Core-shell Nanobelts and Their Extraordinarily High Reversible Capacity as Lithium-ion Battery Anodes Chem. Commun. 2011, 47, 5205-5207
    • (2011) Chem. Commun. , vol.47 , pp. 5205-5207
    • Xue, X.-Y.1    Chen, Z.-H.2    Xing, L.-L.3    Yuan, S.4    Chen, Y.-J.5
  • 17
    • 70249097033 scopus 로고    scopus 로고
    • Growth and Characterization of Molybdenum Oxide Nanorods by RF Magnetron Sputtering and Subsequent Annealing
    • Navas, I.; Vinodkumar, R.; Lethy, K.; Detty, A.; Ganesan, V.; Sathe, V.; Pillai, V. Growth and Characterization of Molybdenum Oxide Nanorods by RF Magnetron Sputtering and Subsequent Annealing J. Phys. D: Appl. Phys. 2009, 42, 175305
    • (2009) J. Phys. D: Appl. Phys. , vol.42 , pp. 175305
    • Navas, I.1    Vinodkumar, R.2    Lethy, K.3    Detty, A.4    Ganesan, V.5    Sathe, V.6    Pillai, V.7
  • 18
    • 0001437693 scopus 로고
    • Band Theory and Mott Insulators: Hubbard U instead of Stoner i
    • Anisimov, V. I.; Zaanen, J.; Andersen, O. K. Band Theory and Mott Insulators: Hubbard U instead of Stoner I Phys. Rev. B 1991, 44, 943-954
    • (1991) Phys. Rev. B , vol.44 , pp. 943-954
    • Anisimov, V.I.1    Zaanen, J.2    Andersen, O.K.3
  • 19
    • 0001486791 scopus 로고    scopus 로고
    • Electron-Energy-Loss Spectra and the Structural Stability of Nickel Oxide: An LSDA+U study
    • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Electron-Energy-Loss Spectra and the Structural Stability of Nickel Oxide: An LSDA+U study Phys. Rev. B 1998, 57, 1505-1509
    • (1998) Phys. Rev. B , vol.57 , pp. 1505-1509
    • Dudarev, S.L.1    Botton, G.A.2    Savrasov, S.Y.3    Humphreys, C.J.4    Sutton, A.P.5
  • 20
    • 0037799714 scopus 로고    scopus 로고
    • Hybrid Functionals Based on a Screened Coulomb Potential
    • Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential J. Chem. Phys. 2003, 118, 8207-8215
    • (2003) J. Chem. Phys. , vol.118 , pp. 8207-8215
    • Heyd, J.1    Scuseria, G.E.2    Ernzerhof, M.3
  • 21
    • 3242884626 scopus 로고    scopus 로고
    • Efficient Hybrid Density Functional Calculations in Solids: Assessment of the Heyd-Scuseria-Ernzerhof Screened Coulomb Hybrid Functional
    • Heyd, J.; Scuseria, G. E. Efficient Hybrid Density Functional Calculations in Solids: Assessment of the Heyd-Scuseria-Ernzerhof Screened Coulomb Hybrid Functional J. Chem. Phys. 2004, 121, 1187-1192
    • (2004) J. Chem. Phys. , vol.121 , pp. 1187-1192
    • Heyd, J.1    Scuseria, G.E.2
  • 22
    • 34547139312 scopus 로고    scopus 로고
    • Erratum: "hybrid Functionals Based on a Screened Coulomb Potential" [J. Chem. Phys. 118, 8207 (2003)]
    • Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Erratum: "Hybrid Functionals Based on a Screened Coulomb Potential" [J. Chem. Phys. 118, 8207 (2003)] J. Chem. Phys. 2006, 124, 219906
    • (2006) J. Chem. Phys. , vol.124 , pp. 219906
    • Heyd, J.1    Scuseria, G.E.2    Ernzerhof, M.3
  • 24
    • 84856508264 scopus 로고    scopus 로고
    • 3 from van der Waals Corrected Density Functional Theory Calculations
    • 3 from van der Waals Corrected Density Functional Theory Calculations Phys. Rev. B 2012, 85, 012104
    • (2012) Phys. Rev. B , vol.85 , pp. 012104
    • Ding, H.1    Ray, K.G.2    Ozolins, V.3    Asta, M.4
  • 25
    • 73549122147 scopus 로고    scopus 로고
    • 49.30 Alloy
    • 49.30 Alloy Powder Diffr. 2009, 24, 315-326
    • (2009) Powder Diffr. , vol.24 , pp. 315-326
    • Sitepu, H.1
  • 27
    • 4243943295 scopus 로고    scopus 로고
    • Generalized Gradient Approximation Made Simple
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 28
    • 4944232881 scopus 로고    scopus 로고
    • Erratum: Generalized Gradient Approximation Made Simple
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Erratum: Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1997, 78, 1396
    • (1997) Phys. Rev. Lett. , vol.78 , pp. 1396
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 29
    • 33845518500 scopus 로고    scopus 로고
    • Influence of the Exchange Screening Parameter on the Performance of Screened Hybrid Functionals
    • Krukau, A. V.; Vydrov, O. A.; Izmaylov, A. F.; Scuseria, G. E. Influence of the Exchange Screening Parameter on the Performance of Screened Hybrid Functionals J. Chem. Phys. 2006, 125, 224106
    • (2006) J. Chem. Phys. , vol.125 , pp. 224106
    • Krukau, A.V.1    Vydrov, O.A.2    Izmaylov, A.F.3    Scuseria, G.E.4
  • 30
    • 25744460922 scopus 로고
    • Projector Augmented-Wave Method
    • Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953
    • (1994) Phys. Rev. B , vol.50 , pp. 17953
    • Blöchl, P.E.1
  • 31
    • 0011236321 scopus 로고    scopus 로고
    • From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method
    • Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758
    • (1999) Phys. Rev. B , vol.59 , pp. 1758
    • Kresse, G.1    Joubert, D.2
  • 32
    • 12844286241 scopus 로고
    • Ab Initio Molecular Dynamics for Liquid Metals
    • Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Liquid Metals Phys. Rev. B 1993, 47, 558
    • (1993) Phys. Rev. B , vol.47 , pp. 558
    • Kresse, G.1    Hafner, J.2
  • 33
    • 27744460065 scopus 로고
    • Ab Initio Molecular-Dynamics Simulation of the Liquid-Metal-Amorphous- Semiconductor Transition in Germanium
    • Kresse, G.; Hafner, J. Ab Initio Molecular-Dynamics Simulation of the Liquid-Metal-Amorphous-Semiconductor Transition in Germanium Phys. Rev. B 1994, 49, 14251
    • (1994) Phys. Rev. B , vol.49 , pp. 14251
    • Kresse, G.1    Hafner, J.2
  • 34
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors using a Plane-Wave Basis Set
    • Kresse, G.; Furthmüller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15
    • (1996) Comput. Mater. Sci. , vol.6 , pp. 15
    • Kresse, G.1    Furthmüller, J.2
  • 35
    • 2442537377 scopus 로고    scopus 로고
    • Efficient Iterative Schemes for Ab Initio Total-Energy Calculations using a Plane-Wave Basis Set
    • Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169
    • (1996) Phys. Rev. B , vol.54 , pp. 11169
    • Kresse, G.1    Furthmüller, J.2
  • 36
    • 33750559983 scopus 로고    scopus 로고
    • Semiempirical GGA-type Density Functional Constructed with a Long-Range Dispersion Correction
    • Grimme, S. Semiempirical GGA-type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
    • (2006) J. Comput. Chem. , vol.27 , pp. 1787-1799
    • Grimme, S.1
  • 39
    • 0000720337 scopus 로고
    • High-Precision Sampling for Brillouin-Zone Integration in Metals
    • Methfessel, M.; Paxton, A. T. High-Precision Sampling for Brillouin-Zone Integration in Metals Phys. Rev. B 1989, 40, 3616-3621
    • (1989) Phys. Rev. B , vol.40 , pp. 3616-3621
    • Methfessel, M.1    Paxton, A.T.2
  • 40
    • 70350651308 scopus 로고    scopus 로고
    • Obtaining Correct Orbital Ground States in f -electron Systems using a Nonspherical Self-Interaction-Corrected LDA+ U Method
    • Zhou, F.; Ozoliņš, V. Obtaining Correct Orbital Ground States in f -electron Systems using a Nonspherical Self-Interaction-Corrected LDA+ U Method Phys. Rev. B 2009, 80, 125127
    • (2009) Phys. Rev. B , vol.80 , pp. 125127
    • Zhou, F.1    Ozoliņš, V.2
  • 42
    • 79960259626 scopus 로고    scopus 로고
    • Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce
    • Lutfalla, S.; Shapovalov, V.; Bell, A. T. Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce J. Chem. Theory Comput. 2011, 7, 2218-2223
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 2218-2223
    • Lutfalla, S.1    Shapovalov, V.2    Bell, A.T.3
  • 43
    • 70349472607 scopus 로고    scopus 로고
    • Polaronic Hole Localization and Multiple Hole Binding of Acceptors in Oxide Wide-Gap Semiconductors
    • Lany, S.; Zunger, A. Polaronic Hole Localization and Multiple Hole Binding of Acceptors in Oxide Wide-Gap Semiconductors Phys. Rev. B 2009, 80, 085202
    • (2009) Phys. Rev. B , vol.80 , pp. 085202
    • Lany, S.1    Zunger, A.2
  • 45
    • 33644979781 scopus 로고    scopus 로고
    • 4 and Their Association with Lithium Ions and Vacancies
    • 4 and Their Association with Lithium Ions and Vacancies Phys. Rev. B 2006, 73, 104301
    • (2006) Phys. Rev. B , vol.73 , pp. 104301
    • Maxisch, T.1    Zhou, F.2    Ceder, G.3
  • 50
    • 77249149428 scopus 로고    scopus 로고
    • Energy Level Evolution of Molybdenum Trioxide Interlayer between Indium Tin Oxide and Organic Semiconductor
    • Irfan; Ding, H.; Gao, Y.; Kim, D. Y.; Subbiah, J.; So, F. Energy Level Evolution of Molybdenum Trioxide Interlayer Between Indium Tin Oxide and Organic Semiconductor Appl. Phys. Lett. 2010, 96, 073304
    • (2010) Appl. Phys. Lett. , vol.96 , pp. 073304
    • Irfan1    Ding, H.2    Gao, Y.3    Kim, D.Y.4    Subbiah, J.5    So, F.6
  • 51
    • 63449135368 scopus 로고    scopus 로고
    • 2 Nanorods: Structure Transformation and Electrical Transport
    • 2 Nanorods: Structure Transformation and Electrical Transport ACS Nano 2009, 3, 478-482
    • (2009) ACS Nano , vol.3 , pp. 478-482
    • Hu, B.1    Mai, L.2    Chen, W.3    Yang, F.4
  • 53
    • 0035905629 scopus 로고    scopus 로고
    • EPR Monitoring of Redox Processes in Transition Metal Oxide Catalysts
    • Labanowska, M. EPR Monitoring of Redox Processes in Transition Metal Oxide Catalysts ChemPhysChem 2001, 2, 712-731
    • (2001) ChemPhysChem , vol.2 , pp. 712-731
    • Labanowska, M.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.