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Volumn 5, Issue , 2014, Pages

The refractive index and electronic gap of water and ice increase with increasing pressure

Author keywords

[No Author keywords available]

Indexed keywords

ICE; WATER;

EID: 84901495669     PISSN: None     EISSN: 20411723     Source Type: Journal    
DOI: 10.1038/ncomms4919     Document Type: Article
Times cited : (79)

References (48)
  • 2
    • 77953770155 scopus 로고    scopus 로고
    • Aqueous fluids at elevated pressure and temperature
    • Liebscher, A. Aqueous fluids at elevated pressure and temperature. Geofluids 10, 319 (2010).
    • (2010) Geofluids , vol.10 , pp. 319
    • Liebscher, A.1
  • 4
    • 0010884753 scopus 로고
    • On the theory of oxidation-reduction reactions involving electron transfer
    • Marcus, R. A. On the theory of oxidation-reduction reactions involving electron transfer. I. J. Chem. Phys. 24, 966978 (1956).
    • (1956) I. J. Chem. Phys. , vol.24 , pp. 966978
    • Marcus, R.A.1
  • 5
    • 0042442869 scopus 로고
    • Equation of state and metallization of ice under very high pressure
    • Hama, J., Shiomi, Y. & Suito, K. Equation of state and metallization of ice under very high pressure. J. Phys. Condens. Matter 2, 8107 (1990).
    • (1990) J. Phys. Condens. Matter , vol.2 , pp. 8107
    • Hama, J.1    Shiomi, Y.2    Suito, K.3
  • 6
    • 0032900918 scopus 로고    scopus 로고
    • Superionic and metallic states of water and ammonia at giant planet conditions
    • Cavazzoni, C. et al. Superionic and metallic states of water and ammonia at giant planet conditions. Science 283, 4446 (1999).
    • (1999) Science , vol.283 , pp. 4446
    • Cavazzoni, C.1
  • 7
    • 33745790723 scopus 로고    scopus 로고
    • Phase diagram and electrical conductivity of high energy-density water from density functional theory
    • Mattsson, T. R. & Desjarlais, M. P. Phase diagram and electrical conductivity of high energy-density water from density functional theory. Phys. Rev. Lett. 97, 017801 (2006).
    • (2006) Phys. Rev. Lett. , vol.97 , pp. 017801
    • Mattsson, T.R.1    Desjarlais, M.P.2
  • 10
    • 0031256435 scopus 로고    scopus 로고
    • On the electronic structure of liquid water: Facts and reflections
    • Bernas, A., Ferradini, C. & Jay-Gerin, J.-P. On the electronic structure of liquid water: Facts and reflections. Chem. Phys. 222, 151160 (1997).
    • (1997) Chem. Phys. , vol.222 , pp. 151160
    • Bernas, A.1    Ferradini, C.2    Jay-Gerin, J.-P.3
  • 11
    • 84897696249 scopus 로고    scopus 로고
    • Probing the electronic structure of liquid water with many-body perturbation theory
    • Pham, T. A., Zhang, C., Schwegler, E. & Galli, G. Probing the electronic structure of liquid water with many-body perturbation theory. Phys. Rev. B 89, 060202 (2014).
    • (2014) Phys. Rev. B , vol.89 , pp. 060202
    • Pham, T.A.1    Zhang, C.2    Schwegler, E.3    Galli, G.4
  • 12
  • 13
    • 44349189214 scopus 로고    scopus 로고
    • Resolving the optical spectrum of water: Coordination and electrostatic effects
    • Hermann, A., Schmidt, W. G. & Schwerdtfeger, P. Resolving the optical spectrum of water: coordination and electrostatic effects. Phys. Rev. Lett. 100, 207403 (2008).
    • (2008) Phys. Rev. Lett. , vol.100 , pp. 207403
    • Hermann, A.1    Schmidt, W.G.2    Schwerdtfeger, P.3
  • 14
    • 0000610772 scopus 로고
    • Stability domain of the ice VIII proton-ordered phase at very high pressure and low temperature
    • Pruzan, P. H., Chervin, J. C. & Canny, B. Stability domain of the ice VIII proton-ordered phase at very high pressure and low temperature. J. Chem. Phys. 99, 9842 (1993).
    • (1993) J. Chem. Phys. , vol.99 , pp. 9842
    • Pruzan, P.H.1    Chervin, J.C.2    Canny, B.3
  • 15
    • 84857852424 scopus 로고    scopus 로고
    • Dispersion interactions and vibrational effects in ice as a function of pressure: A first principles study
    • Murray, E. D. & Galli, G. Dispersion interactions and vibrational effects in ice as a function of pressure: a first principles study. Phys. Rev. Lett. 108, 105502 (2012).
    • (2012) Phys. Rev. Lett. , vol.108 , pp. 105502
    • Murray, E.D.1    Galli, G.2
  • 16
    • 33847186253 scopus 로고    scopus 로고
    • Optical study of H2O ice to 120 GPa: Dielectric function, molecular polarizability, and equation of state
    • Zha, C.-S., Hemley, R. J., Gramsch, S. A., Mao, H.-k. & Bassett, W. A. Optical study of H2O ice to 120 GPa: Dielectric function, molecular polarizability, and equation of state. J. Chem. Phys. 126, 074506 (2007).
    • (2007) J. Chem. Phys. , vol.126 , pp. 074506
    • Zha, C.-S.1    Hemley, R.J.2    Gramsch, S.A.3    Mao, H.-k.4    Bassett, W.A.5
  • 17
    • 0000295444 scopus 로고
    • Wave-number-dependent dielectric function of semiconductors
    • Penn, D. R. Wave-number-dependent dielectric function of semiconductors. Phys. Rev. 128, 20932097 (1962).
    • (1962) Phys. Rev. , vol.128 , pp. 20932097
    • Penn, D.R.1
  • 18
    • 0000594429 scopus 로고
    • High-pressure dielectric measurements of solid hydrogen to 170 GPa
    • Hemley, R. J., Hanfland, M. & Mao, H. K. High-pressure dielectric measurements of solid hydrogen to 170 GPa. Nature 350, 488 (1991).
    • (1991) Nature , vol.350 , pp. 488
    • Hemley, R.J.1    Hanfland, M.2    Mao, H.K.3
  • 19
    • 0037061462 scopus 로고    scopus 로고
    • Optical studies of solid hydrogen to 320 GPa and evidence for black hydrogen
    • Loubeyre, P., Occelli, F. & LeToullec, R. Optical studies of solid hydrogen to 320 GPa and evidence for black hydrogen. Nature 416, 613617 (2002).
    • (2002) Nature , vol.416 , pp. 613617
    • Loubeyre, P.1    Occelli, F.2    Letoullec, R.3
  • 20
    • 33646439827 scopus 로고
    • Behavior of the electronic dielectric constant in covalent and ionic materials
    • Wemple, S. H. & DiDomenico, Jr M. Behavior of the electronic dielectric constant in covalent and ionic materials. Phys. Rev. B 3, 1338 (1971).
    • (1971) Phys. Rev. B , vol.3 , pp. 1338
    • Wemple, S.H.1    Didomenico, Jr.M.2
  • 22
    • 84873679804 scopus 로고    scopus 로고
    • Equation of state, refractive index and polarizability of compressed water to 7 GPa and 673 K
    • Sanchez-Valle, C., Mantegazzi, D., Bass, J. D. & Reusser, E. Equation of state, refractive index and polarizability of compressed water to 7 GPa and 673 K. J. Chem. Phys. 138, 054505 (2013).
    • (2013) J. Chem. Phys. , vol.138 , pp. 054505
    • Sanchez-Valle, C.1    Mantegazzi, D.2    Bass, J.D.3    Reusser, E.4
  • 23
    • 79960647454 scopus 로고    scopus 로고
    • Blueshifting the onset of optical UV absorption for water under pressure
    • Hermann, A. & Schwerdtfeger, P. Blueshifting the onset of optical UV absorption for water under pressure. Phys. Rev. Lett. 106, 187403 (2011).
    • (2011) Phys. Rev. Lett. , vol.106 , pp. 187403
    • Hermann, A.1    Schwerdtfeger, P.2
  • 24
    • 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 (1996).
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 25
    • 84876207781 scopus 로고    scopus 로고
    • A closer look at supercritical water
    • Galli, G. & Pan, D. A closer look at supercritical water. Proc. Natl Acad. Sci. USA 110, 62506251 (2013).
    • (2013) Proc. Natl Acad. Sci. USA , vol.110 , pp. 62506251
    • Galli, G.1    Pan, D.2
  • 26
    • 84876273045 scopus 로고    scopus 로고
    • Dielectric properties of water under extreme conditions and transport of carbonates in the deep earth
    • Pan, D., Spanu, L., Harrison, B., Sverjensky, D. A. & Galli, G. Dielectric properties of water under extreme conditions and transport of carbonates in the deep earth. Proc. Natl Acad. Sci. USA 110, 66466650 (2013).
    • (2013) Proc. Natl Acad. Sci. USA , vol.110 , pp. 66466650
    • Pan, D.1    Spanu, L.2    Harrison, B.3    Sverjensky, D.A.4    Galli, G.5
  • 27
    • 0001475454 scopus 로고    scopus 로고
    • Toward reliable density functional methods without adjustable parameters: The PBE0 model
    • Adamo, C. & Barone, V. Toward reliable density functional methods without adjustable parameters: The PBE0 model. J. Chem. Phys. 110, 6158 (1999).
    • (1999) J. Chem. Phys. , vol.110 , pp. 6158
    • Adamo, C.1    Barone, V.2
  • 28
    • 84872123299 scopus 로고    scopus 로고
    • Efficient computation of Hartree-Fock exchange using recursive subspace bisection
    • Gygi, F. & Duchemin, I. Efficient computation of Hartree-Fock exchange using recursive subspace bisection. J. Chem. Theory Comput. 9, 582587 (2012).
    • (2012) J. Chem. Theory Comput. , vol.9 , pp. 582587
    • Gygi, F.1    Duchemin, I.2
  • 29
    • 84892718009 scopus 로고    scopus 로고
    • Dielectric properties of water ice, the ice Ih/XI phase transition and an assessment of DFT
    • Schönherr, M., Slater, B., Hutter, J. & VandeVondele, J. Dielectric properties of water ice, the ice Ih/XI phase transition and an assessment of DFT. J. Phys. Chem. B 118, 590596 (2014).
    • (2014) J. Phys. Chem. B , vol.118 , pp. 590596
    • Schönherr, M.1    Slater, B.2    Hutter, J.3    Vandevondele, J.4
  • 30
    • 33749353769 scopus 로고    scopus 로고
    • Ab initio calculation of optical spectra of liquids: Many-body effects in the electronic excitations of water
    • Garbuio, V., Cascella, M., Reining, L., Sole, R. D. & Pulci, O. Ab initio calculation of optical spectra of liquids: many-body effects in the electronic excitations of water. Phys. Rev. Lett. 97, 137402 (2006).
    • (2006) Phys. Rev. Lett. , vol.97 , pp. 137402
    • Garbuio, V.1    Cascella, M.2    Reining, L.3    Sole, R.D.4    Pulci, O.5
  • 31
    • 84871769152 scopus 로고    scopus 로고
    • Origin of the variation of exciton binding energy in semiconductors
    • Dvorak, M., Wei, S.-H. & Wu, Z. Origin of the variation of exciton binding energy in semiconductors. Phys. Rev. Lett. 110, 016402 (2013).
    • (2013) Phys. Rev. Lett. , vol.110 , pp. 016402
    • Dvorak, M.1    Wei, S.-H.2    Wu, Z.3
  • 33
    • 0015682901 scopus 로고
    • The effect of temperature and pressure on the refractive index of some oxide glasses
    • Waxler, R. M. & Cleek, G. W. The effect of temperature and pressure on the refractive index of some oxide glasses. J. Res. Natl Bur. Stand. Sect. A 77, 755763 (1973).
    • (1973) J. Res. Natl Bur. Stand. Sect. A , vol.77 , pp. 755763
    • Waxler, R.M.1    Cleek, G.W.2
  • 34
    • 0002237407 scopus 로고
    • Dielectric constant with local field effects included
    • Wiser, N. Dielectric constant with local field effects included. Phys. Rev. 129, 6269 (1963).
    • (1963) Phys. Rev. , vol.129 , pp. 6269
    • Wiser, N.1
  • 35
    • 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, 515562 (2001).
    • (2001) Rev. Mod. Phys. , vol.73 , pp. 515562
    • Baroni, S.1    De Gironcoli, S.2    Dal Corso, A.3    Giannozzi, P.4
  • 36
    • 84874457622 scopus 로고    scopus 로고
    • Electronic excitations in light absorbers for photoelectrochemical energy conversion: First principles calculations based on many body perturbation theory
    • Ping, Y., Rocca, D. & Galli, G. Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory. Chem. Soc. Rev. 42, 24372469 (2013).
    • (2013) Chem. Soc. Rev. , vol.42 , pp. 24372469
    • Ping, Y.1    Rocca, D.2    Galli, G.3
  • 38
    • 25744454869 scopus 로고
    • Dielectric properties of solid molecular hydrogen at high pressure
    • García, A. et al. Dielectric properties of solid molecular hydrogen at high pressure. Phys. Rev. B 45, 97099715 (1992).
    • (1992) Phys. Rev. B , vol.45 , pp. 97099715
    • García, A.1
  • 39
    • 79951802519 scopus 로고    scopus 로고
    • Structural, electronic, and dynamical properties of methane under high pressure
    • Lin, H., Li, Y.-l., Zeng, Z., Chen, X.-j. & Lin, H. Structural, electronic, and dynamical properties of methane under high pressure. J. Chem. Phys. 134, 064515 (2011).
    • (2011) J. Chem. Phys. , vol.134 , pp. 064515
    • Lin, H.1    Li, Y.-l.2    Zeng, Z.3    Chen, X.-j.4    Lin, H.5
  • 41
    • 79958846180 scopus 로고    scopus 로고
    • Benzene under high pressure: A story of molecular crystals transforming to saturated networks, with a possible intermediate metallic phase
    • Wen, X.-D., Hoffmann, R. & Ashcroft, N. Benzene under high pressure: a story of molecular crystals transforming to saturated networks, with a possible intermediate metallic phase. J. Am. Chem. Soc. 133, 90239035 (2011).
    • (2011) J. Am. Chem. Soc. , vol.133 , pp. 90239035
    • Wen, X.-D.1    Hoffmann, R.2    Ashcroft, N.3
  • 42
    • 0019908252 scopus 로고
    • Refractive index of liquids under high pressure
    • Takagi, T. & Teranishi, H. Refractive index of liquids under high pressure. J. Chem. Eng. Data 27, 1618 (1982).
    • (1982) J. Chem. Eng. Data , vol.27 , pp. 1618
    • Takagi, T.1    Teranishi, H.2
  • 43
    • 40749124008 scopus 로고    scopus 로고
    • Architecture of qbox: A scalable first-principles molecular dynamics code
    • Gygi, F. Architecture of qbox: A scalable first-principles molecular dynamics code. IBM J. Res. Dev 52, 137144 (2008).
    • (2008) IBM J. Res. Dev , vol.52 , pp. 137144
    • Gygi, F.1
  • 44
    • 84884181634 scopus 로고    scopus 로고
    • Raman spectra of liquid water from ab initio molecular dynamics: Vibrational signatures of charge fluctuations in the hydrogen bond network
    • Wan, Q., Spanu, L., Galli, G. A. & Gygi, F. Raman spectra of liquid water from ab initio molecular dynamics: vibrational signatures of charge fluctuations in the hydrogen bond network. J. Chem. Theory Comput. 9, 41244130 (2013).
    • (2013) J. Chem. Theory Comput. , vol.9 , pp. 41244130
    • Wan, Q.1    Spanu, L.2    Galli, G.A.3    Gygi, F.4
  • 45
    • 0037048416 scopus 로고    scopus 로고
    • First-principles approach to insulators in finite electric fields
    • Souza, I., Ín̈iiguez, J. & Vanderbilt, D. First-principles approach to insulators in finite electric fields. Phys. Rev. Lett. 89, 117602 (2002).
    • (2002) Phys. Rev. Lett. , vol.89 , pp. 117602
    • Souza, I.1    Ín̈iguez, J.2    Vanderbilt, D.3
  • 46
  • 47
    • 33644514671 scopus 로고    scopus 로고
    • Accurate polarization within a unified Wannier function formalism
    • Stengel, M. & Spaldin, N. Accurate polarization within a unified Wannier function formalism. Phys. Rev. B 73, 075121 (2006).
    • (2006) Phys. Rev. B , vol.73 , pp. 075121
    • Stengel, M.1    Spaldin, N.2
  • 48
    • 70349568754 scopus 로고    scopus 로고
    • QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials
    • Giannozzi, P. et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J Phys. Condens. Matter 21, 395502 (2009).
    • (2009) J Phys. Condens. Matter , vol.21 , pp. 395502
    • Giannozzi, P.1


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