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Volumn 3, Issue , 2013, Pages

Dielectric properties and Raman spectra of ZnO from a first principles finite-differences/finite-fields approach

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EID: 84886255530     PISSN: None     EISSN: 20452322     Source Type: Journal    
DOI: 10.1038/srep02999     Document Type: Article
Times cited : (108)

References (38)
  • 2
    • 0001320148 scopus 로고
    • Pressure dependence of the lattice dynamics of ZnO: An ab initio approach
    • Callender, R., Sussman, S., Seldes, M. & Chang, R. Pressure dependence of the lattice dynamics of ZnO: an ab initio approach. Phys. Rev. B 7, 3788 (1973).
    • (1973) Phys. Rev. B , vol.7 , pp. 3788
    • Callender, R.1    Sussman, S.2    Seldes, M.3    Chang, R.4
  • 3
    • 0037250009 scopus 로고    scopus 로고
    • Infrared dielectric functions and phononmodes of high quality ZnO films
    • Ashkenov, N. et al. Infrared dielectric functions and phononmodes of high quality ZnO films. J. Appl. Phys. 93, 126 (2003).
    • (2003) J. Appl. Phys. , vol.93 , pp. 126
    • Ashkenov, N.1
  • 4
    • 0037422927 scopus 로고    scopus 로고
    • Dispersive phonon linewidths: The E2 phonon of ZnO
    • Serrano, J. et al. Dispersive phonon linewidths: the E2 phonon of ZnO. Phys. Rev. Lett. 90, 055510 (2003).
    • (2003) Phys. Rev. Lett. , vol.90 , pp. 055510
    • Serrano, J.1
  • 6
    • 34047268436 scopus 로고    scopus 로고
    • Temperature dependence of Raman scattering in ZnO
    • Cusco, R. et al. Temperature dependence of Raman scattering in ZnO. Phys. Rev. B 75, 165202 (2007).
    • (2007) Phys. Rev. B , vol.75 , pp. 165202
    • Cusco, R.1
  • 7
    • 77955444217 scopus 로고    scopus 로고
    • Phonon dispersion relations of zinc oxide: Inelastic neutron scattering and ab initio calculataions
    • Serrano, J. et al. Phonon dispersion relations of zinc oxide: inelastic neutron scattering and ab initio calculataions. Phys. Rev. B 81, 174304 (2010).
    • (2010) Phys. Rev. B , vol.81 , pp. 174304
    • Serrano, J.1
  • 9
    • 50149111093 scopus 로고    scopus 로고
    • Zinc Oxide: ACase study in contemporary computational solid state chemistry
    • Richard, C. et al. Zinc Oxide: ACase Study in Contemporary Computational Solid State Chemistry. J. Comp. Chem. 29, 2234-2249 (2009).
    • (2009) J. Comp. Chem. , vol.29 , pp. 2234-2249
    • Richard, C.1
  • 10
    • 0242341371 scopus 로고    scopus 로고
    • The General Utility Lattice Program (GULP)
    • DOI 10.1080/0892702031000104887, PII 305K4CVNJHLN38CB
    • Gale, J. D. & Rohl, A. L. The General Utility Lattice Program (GULP). Mol. Sim. 29, 291-341 (2003). (Pubitemid 44115103)
    • (2003) Molecular Simulation , vol.29 , Issue.5 , pp. 291-341
    • Gale, J.D.1    Rohl, A.L.2
  • 11
    • 0035535380 scopus 로고    scopus 로고
    • Phonons and related crystal properties from density-functional perturbation theory
    • Baroni, S., De Gironcoli, S., Dal Corso, A. & Giannozzi, P. Phonons and related crystal properties from density-functional perturbation theory. Rev. Mod. Phys. 73, 515-562 (2001).
    • (2001) Rev. Mod. Phys. , vol.73 , pp. 515-562
    • Baroni, S.1    De Gironcoli, S.2    Dal Corso, A.3    Giannozzi, P.4
  • 12
    • 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 55, 10355-10368 (1997).
    • (1997) Phys. Rev. B , vol.55 , pp. 10355-10368
    • Gonze, X.1    Lee, C.2
  • 13
    • 4243864389 scopus 로고
    • Dielectric constants and lattice vibrations
    • Cochran, W. & Cowley, R. A. Dielectric constants and lattice vibrations. J. Phys. Chem. Sol. 23, 447-450 (1962).
    • (1962) J. Phys. Chem. Sol. , vol.23 , pp. 447-450
    • Cochran, W.1    Cowley, R.A.2
  • 14
    • 0037462891 scopus 로고    scopus 로고
    • First-principles calculation of vibrational raman spectra in large systems: Signature of small rings in crystalline sio2
    • Lazzeri, M. & Mauri, F. First-Principles Calculation of Vibrational Raman Spectra in Large Systems: Signature of Small Rings in Crystalline SiO2. Phys. Rev. Lett. 90, 036401 (2003).
    • (2003) Phys. Rev. Lett. , vol.90 , pp. 036401
    • Lazzeri, M.1    Mauri, F.2
  • 16
    • 79954460409 scopus 로고    scopus 로고
    • Anchor group versus conjugation: Towards the gap-state engineering of functionalized ZnO(10-10) surface for optoelectronic applications
    • Calzolari, A., Ruini, A. & Catellani, A. Anchor group versus conjugation: towards the gap-state engineering of functionalized ZnO(10-10) surface for optoelectronic applications. J. Am. Chem. Soc. 133, 5893 (2011).
    • (2011) J. Am. Chem. Soc. , vol.133 , pp. 5893
    • Calzolari, A.1    Ruini, A.2    Catellani, A.3
  • 17
    • 68249124501 scopus 로고    scopus 로고
    • Modeling ZnO phases using a periodic approach: From bulk to surface and beyond
    • Labat, F., Ciofini, I. & Adamo, C.Modeling ZnO phases using a periodic approach: From bulk to surface and beyond. J. Chem. Phys. 131, 044708 (2009).
    • (2009) J. Chem. Phys. , vol.131 , pp. 044708
    • Labat, F.1    Ciofini, I.2    Adamo, C.3
  • 18
    • 80455124061 scopus 로고    scopus 로고
    • Vibrational properties of MnO and NiO from DFT 1 U-based density functional perturbation theory
    • Floris, A., de Gironcoli, S., Gross, E. K. U. & Cococcioni, M. Vibrational properties of MnO and NiO from DFT 1 U-based density functional perturbation theory. Phys. Rev. B 84, 161102R (2011).
    • (2011) Phys. Rev. B , vol.84
    • Floris, A.1    De Gironcoli, S.2    Gross, E.K.U.3    Cococcioni, M.4
  • 19
    • 33751236681 scopus 로고
    • ed. by Seitz, F. and Turnbull, D., (Academic Press, NY
    • Leibfried, G. & Ludwig, W. Solid State Physics. ed. by Seitz, F. and Turnbull, D. vol.12, p. 275, (Academic Press, NY, 1961).
    • (1961) Solid State Physics , vol.12 , pp. 275
    • Leibfried, G.1    Ludwig, W.2
  • 20
    • 0037037908 scopus 로고    scopus 로고
    • Ab initio molecular dynamics in a finite homogeneous electric field
    • Umari, P. & Pasquarello, A. Ab initio molecular dynamics in a finite homogeneous electric field. Phys. Rev. Lett. 89, 157602 (2002).
    • (2002) Phys. Rev. Lett. , vol.89 , pp. 157602
    • Umari, P.1    Pasquarello, A.2
  • 21
    • 84862676387 scopus 로고    scopus 로고
    • Mixed-space approach for calculation of vibration-induced dipole-dipole interactions
    • Wang, Y., Shang, S., Liu, Z.-K. & Chen, L.-Q. Mixed-space approach for calculation of vibration-induced dipole-dipole interactions. Phys. Rev. B 85, 224303 (2012).
    • (2012) Phys. Rev. B , vol.85 , pp. 224303
    • Wang, Y.1    Shang, S.2    Liu, Z.-K.3    Chen, L.-Q.4
  • 22
    • 3543103556 scopus 로고
    • Theory of polarization of crystalline solids
    • King-Smith, R. & Vanderbilt, D. Theory of polarization of crystalline solids. Phys. Rev. B 47, 1651-1654 (1993).
    • (1993) Phys. Rev. B , vol.47 , pp. 1651-1654
    • King-Smith, R.1    Vanderbilt, D.2
  • 23
    • 70349568754 scopus 로고    scopus 로고
    • QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials.: J
    • Giannozzi, P. et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.: J. Phys. Cond. Matt. 21, 395502 (2009).
    • (2009) Phys. Cond. Matt. , vol.21 , pp. 395502
    • Giannozzi, P.1
  • 25
    • 0037449902 scopus 로고    scopus 로고
    • Concentration of small ring structures in vitreous silica from a first-principles analysis of the raman spectrum
    • Umari, P., Gonze, X. & Pasquarello, A. Concentration of Small Ring Structures in Vitreous Silica from a First-Principles Analysis of the Raman Spectrum. Phys. Rev. Lett. 90, 027401 (2003).
    • (2003) Phys. Rev. Lett. , vol.90 , pp. 027401
    • Umari, P.1    Gonze, X.2    Pasquarello, A.3
  • 26
    • 0036147401 scopus 로고    scopus 로고
    • Polarization properties of ZnO and BeO: An ab initio study through the Berry phase and Wannier functions approaches
    • Noel, Y., Zicovich-Wilson, C. M., Civalleri, B., DArco, P. & Dovesi, R. Polarization properties of ZnO and BeO: An ab initio study through the Berry phase and Wannier functions approaches. Phys. Rev. B 65, 014111 (2001).
    • (2001) Phys. Rev. B , vol.65 , pp. 014111
    • Noel, Y.1    Zicovich-Wilson, C.M.2    Civalleri, B.3    Darco, P.4    Dovesi, R.5
  • 30
    • 20144361848 scopus 로고    scopus 로고
    • Non linear optical susceptibility, Raman efficiencies, ane electro-optic tensors from first-principles density functional perturbation theory
    • Veithen, M., Gonze, X. & Ghosez, P. Non linear optical susceptibility, Raman efficiencies, ane electro-optic tensors from first-principles density functional perturbation theory. Phys. Rev. B 71, 125107 (2005).
    • (2005) Phys. Rev. B , vol.71 , pp. 125107
    • Veithen, M.1    Gonze, X.2    Ghosez, P.3
  • 31
    • 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. 77, 3865-3868 (1996). (Pubitemid 126631804)
    • (1996) Physical Review Letters , vol.77 , Issue.18 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 32
    • 20544463457 scopus 로고
    • Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
    • Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41, R7892-R7895 (1990).
    • (1990) Phys. Rev. B , vol.41
    • Vanderbilt, D.1
  • 33
    • 33645426115 scopus 로고
    • Efficient pseudopotentials for plane-wave calculations
    • Troullier, N. & Martins, J. L. Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B 43, 1993-2006 (1991).
    • (1991) Phys. Rev. B , vol.43 , pp. 1993-2006
    • Troullier, N.1    Martins, J.L.2
  • 34
    • 33745828122 scopus 로고    scopus 로고
    • Effects of cation d states on the structural and electronic properties of III-nitride and II-oxide wide-band-gap semiconductors
    • Janotti, A., Segev, D. & Van de Walle, C. G. Effects of cation d states on the structural and electronic properties of III-nitride and II-oxide wide-band-gap semiconductors. Phys. Rev. B 74, 045202 (2006).
    • (2006) Phys. Rev. B , vol.74 , pp. 045202
    • Janotti, A.1    Segev, D.2    Van De Walle, C.G.3
  • 35
    • 42249084440 scopus 로고    scopus 로고
    • First-Principles Studies of Metal (111)/ZnO0001 Interfaces
    • Dong, Y. & Brillson, L. First-Principles Studies of Metal (111)/ZnO0001 Interfaces. J. Electron. Mater. 37, 743-748 (2008).
    • (2008) J. Electron. Mater. , vol.37 , pp. 743-748
    • Dong, Y.1    Brillson, L.2
  • 36
    • 84867512710 scopus 로고    scopus 로고
    • First-Principles Calculations of clean and defected ZnO surface
    • D'Amico, N. R., Cantele, G. & Ninno, D. First-Principles Calculations of clean and defected ZnO surface. J. Phys. Chem. C 116, 21391-21400 (2012).
    • (2012) J. Phys. Chem. C , vol.116 , pp. 21391-21400
    • D'amico, N.R.1    Cantele, G.2    Ninno, D.3
  • 37
  • 38
    • 78149234349 scopus 로고    scopus 로고
    • Importance of on-site corrections to the electronic and structural properties of InN in crystalline solid, nonpolar surface, and nanowire forms
    • Terentjevs, A., Catellani, A., Prendergast, D. & Cicero, G. Importance of on-site corrections to the electronic and structural properties of InN in crystalline solid, nonpolar surface, and nanowire forms. Phys. Rev. B 82, 165307 (2010).
    • (2010) Phys. Rev. B , vol.82 , pp. 165307
    • Terentjevs, A.1    Catellani, A.2    Prendergast, D.3    Cicero, G.4


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