메뉴 건너뛰기




Volumn 24, Issue 1, 2004, Pages 101-110

Diamond under pressure: AB-initio calculations of the equation of state and optical phonon frequency revisited

Author keywords

Diamond; High pressure effects in solids (62.50. +p); Phonons in crystal lattices (63.20. e); Ruby pressure calibration; Total energy calculations (71.15.nc)

Indexed keywords

APPROXIMATION THEORY; CALIBRATION; COMPACTION; COMPUTATIONAL METHODS; DIAMONDS; HIGH PRESSURE EFFECTS IN SOLIDS; HYDROSTATIC PRESSURE; LUMINESCENCE; PHONONS; PROBABILITY DENSITY FUNCTION;

EID: 4644331892     PISSN: 08957959     EISSN: None     Source Type: Journal    
DOI: 10.1080/08957950310001635765     Document Type: Conference Paper
Times cited : (21)

References (31)
  • 1
  • 2
    • 33646607824 scopus 로고
    • Optical phonons and elasticity of diamond at megabar stresses
    • O. H. Nielsen, Optical phonons and elasticity of diamond at megabar stresses, Phys. Rev, B, 34, 5808 (1986).
    • (1986) Phys. Rev, B , vol.34 , pp. 5808
    • Nielsen, O.H.1
  • 3
    • 0001209318 scopus 로고
    • Diamond at high pressures: Raman scattering of light, equation of state, and high-pressure scale
    • I. V. Aleksandrov, A. F. Goncharov, A. N. Zisman, and S. M. Stishov, Diamond at high pressures: Raman scattering of light, equation of state, and high-pressure scale, Sov. Phys. JETP, 66, 384 (1987).
    • (1987) Sov. Phys. JETP , vol.66 , pp. 384
    • Aleksandrov, I.V.1    Goncharov, A.F.2    Zisman, A.N.3    Stishov, S.M.4
  • 5
    • 0000928601 scopus 로고    scopus 로고
    • The diamond C-13/C-12 isotope Raman pressure sensor system for high-temperature/pressure diamond anvil cells with reactive samples
    • D. Schiferl et al., The diamond C-13/C-12 isotope Raman pressure sensor system for high-temperature/pressure diamond anvil cells with reactive samples, J. Appl. Phys., 82, 3256 (1997).
    • (1997) J. Appl. Phys. , vol.82 , pp. 3256
    • Schiferl, D.1
  • 6
    • 0037365615 scopus 로고    scopus 로고
    • Properties of diamond under hydrostatic pressures to 140 GPa
    • F. Occelli, P. Loubeyre, and R. LeToullec, Properties of diamond under hydrostatic pressures to 140 GPa, Nature Materials, 2, 151 (2003).
    • (2003) Nature Materials , vol.2 , pp. 151
    • Occelli, F.1    Loubeyre, P.2    Letoullec, R.3
  • 7
    • 0037323344 scopus 로고    scopus 로고
    • Refinement of the ruby luminescence pressure scale
    • W. B. Holzapfel, Refinement of the ruby luminescence pressure scale, J. Appl. Phys., 93, 1813 (2003).
    • (2003) J. Appl. Phys. , vol.93 , pp. 1813
    • Holzapfel, W.B.1
  • 9
    • 0000688670 scopus 로고
    • Calibration of the ruby pressure gauge to 800-kbar under quasi-hydrostatic conditions
    • H. K. Mao, J. Xu, and P. M. Bell, Calibration of the ruby pressure gauge to 800-kbar under quasi-hydrostatic conditions, J. Geophys. Res., 91, 4673 (1986).
    • (1986) J. Geophys. Res. , vol.91 , pp. 4673
    • Mao, H.K.1    Xu, J.2    Bell, P.M.3
  • 10
    • 0242299603 scopus 로고    scopus 로고
    • Equation of state and phonon frequency calculations of diamond at high pressures
    • K. Kunc, I. Loa, and K. Syassen, Equation of state and phonon frequency calculations of diamond at high pressures, Phys. Rev. B, 68, 094107 (2003).
    • (2003) Phys. Rev. B , vol.68 , pp. 094107
    • Kunc, K.1    Loa, I.2    Syassen, K.3
  • 13
    • 12844286241 scopus 로고
    • Ab-initio molecular dynamics for liquid metals
    • G. Kresse and J. Hafner, Ab-initio molecular dynamics for liquid metals, Phys. Rev. B, 47, R558 (1993).
    • (1993) Phys. Rev. B , vol.47
    • Kresse, G.1    Hafner, J.2
  • 14
    • 4644328648 scopus 로고
    • Ph.D. Thesis, Technische Universität Wien
    • G. Kresse, Ph.D. Thesis, Technische Universität Wien (1993).
    • (1993)
    • Kresse, G.1
  • 15
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
    • G. Kresse and J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comput. Mater, Sci., 6, 15 (1996).
    • (1996) Comput. Mater, Sci. , vol.6 , pp. 15
    • Kresse, G.1    Furthmüller, J.2
  • 16
    • 2442537377 scopus 로고    scopus 로고
    • Efficient iterative schemes for abinitio total-energy calculations using a plane-wave basis set
    • G. Kresse and J. Furthmüller, Efficient iterative schemes for abinitio total-energy calculations using a plane-wave basis set, Phys. Rev. B, 54, 11169 (1996).
    • (1996) Phys. Rev. B , vol.54 , pp. 11169
    • Kresse, G.1    Furthmüller, J.2
  • 17
    • 0042113153 scopus 로고
    • Self-consistent equations including exchange and correlation effects
    • W. Kohn and L. J. Sham, Self-consistent equations including exchange and correlation effects, Phys. Rev., 140, A1133 (1965).
    • (1965) Phys. Rev. , vol.140
    • Kohn, W.1    Sham, L.J.2
  • 18
    • 33645898818 scopus 로고
    • Accurate and simple analytic representation of the electron-gas correlation energy
    • J. P. Perdew and Y. Wang, Accurate and simple analytic representation of the electron-gas correlation energy, Phys. Rev. B, 45, 13244 1992).
    • (1992) Phys. Rev. B , vol.45 , pp. 13244
    • Perdew, J.P.1    Wang, Y.2
  • 19
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • J. P. Perdew, S. Burke, and M. Emzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett., 77, 3865 (1996).
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, S.2    Emzerhof, M.3
  • 20
    • 0011236321 scopus 로고    scopus 로고
    • From ultrasoft pseudopotentials to the projector augmented wave method
    • G. Kresse and J. Joubert, From ultrasoft pseudopotentials to the projector augmented wave method, Phys. Rev. B, 59, 1758 (1999).
    • (1999) Phys. Rev. B , vol.59 , pp. 1758
    • Kresse, G.1    Joubert, J.2
  • 21
    • 24844452621 scopus 로고
    • Quantum mechanical theory of stress and force
    • O. H. Nielsen and R. M. Martin, Quantum mechanical theory of stress and force, Phys. Rev. B, 32, 3780 (1985).
    • (1985) Phys. Rev. B , vol.32 , pp. 3780
    • Nielsen, O.H.1    Martin, R.M.2
  • 22
    • 34547557466 scopus 로고
    • 1st-principles calculations of stress and force
    • O. H. Nielsen and R. M. Martin, 1st-principles calculations of stress and force, Phys. Rev. Lett., 50, 697 (1983).
    • (1983) Phys. Rev. Lett. , vol.50 , pp. 697
    • Nielsen, O.H.1    Martin, R.M.2
  • 24
    • 0002060281 scopus 로고    scopus 로고
    • Physics of solids under strong compression
    • W. B. Holzapfel, Physics of solids under strong compression, Rep. Prog. Phys., 59, 29 (1996).
    • (1996) Rep. Prog. Phys. , vol.59 , pp. 29
    • Holzapfel, W.B.1
  • 25
    • 0015361002 scopus 로고
    • Elastic moduli of diamond as a function of pressure and temperature
    • H. J. McSkimin and P. Andreatch, Elastic moduli of diamond as a function of pressure and temperature, J. Appl. Phys., 43, 2944 (1972).
    • (1972) J. Appl. Phys. , vol.43 , pp. 2944
    • McSkimin, H.J.1    Andreatch, P.2
  • 27
    • 0035124763 scopus 로고    scopus 로고
    • Structural and thermodynamic properties of diamond: A path-integral Monte Carlo study
    • C. P. Herrero and R. Ramirez, Structural and thermodynamic properties of diamond: a path-integral Monte Carlo study, Phys. Rev. B, 63, 24103 (2000).
    • (2000) Phys. Rev. B , vol.63 , pp. 24103
    • Herrero, C.P.1    Ramirez, R.2
  • 28
    • 0000211178 scopus 로고
    • Density-functional calculation of static and dynamic properties of GaAs
    • K. Kunc and R. M. Martin, Density-functional calculation of static and dynamic properties of GaAs, Phys. Rev. B, 24, 2311 (1981).
    • (1981) Phys. Rev. B , vol.24 , pp. 2311
    • Kunc, K.1    Martin, R.M.2
  • 29
    • 0013321289 scopus 로고    scopus 로고
    • Calibration of the R ruby fluorescence lines in the pressure range 0-1 GPa and the temperature range 250-300 K
    • O. Grasset, Calibration of the R ruby fluorescence lines in the pressure range 0-1 GPa and the temperature range 250-300 K, High Pressure Research, 21, 139 (2001).
    • (2001) High Pressure Research , vol.21 , pp. 139
    • Grasset, O.1
  • 30
    • 4644344431 scopus 로고
    • private communication
    • J. M. Besson (1986), private communication.
    • (1986)
    • Besson, J.M.1
  • 31
    • 80052406368 scopus 로고
    • Optical phonons in boron nitride under very high pressures
    • M. Balkanski, J. M. Worlock, and C. E. G. da Silva (Eds.), World Scientific, Singapore
    • O. H. Nielsen and K. Kunc, Optical phonons in boron nitride under very high pressures, In, M. Balkanski, J. M. Worlock, and C. E. G. da Silva (Eds.), Festschrift in honor of R. C. Leite (World Scientific, Singapore, 1991), pp. 112-123.
    • (1991) Festschrift in Honor of R. C. Leite , pp. 112-123
    • Nielsen, O.H.1    Kunc, K.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.