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

References

• Hanfland , M. , Syassen , K. , Fahy , S. , Louie , S. C. and Cohen , M. L. (1985) . Pressure dependence of the first-order Raman mode in diamond . Phys. Rev. B , 31 : 6896
   PubMed Web of Science ®Google Scholar
• Nielsen , O. H. (1986) . Optical phonons, elasticity of diamond at megabar stresses . Phys. Rev. B , 34 : 5808
   Web of Science ®Google Scholar
• Aleksandrov , I. V. , Goncharov , A. F. , Zisman , A. N. and Stishov , S. M. (1987) . Diamond at high pressures: Raman scattering of light, equation of state, and high-pressure scale . Sov. Phys. JETP , 66 : 384
   Google Scholar
• Boppart , H. , Vanstraaten , J. and Silvera , I. F. (1985) . Raman spectra of diamond at high pressures . Phys. Rev. B , 32 : 1423
   Web of Science ®Google Scholar
• Schiferl , D. (1997) . 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
   Web of Science ®Google Scholar
• Occelli , F. , Loubeyre , P. and LeToullec , R. (2003) . Properties of diamond under hydrostatic pressures to 140 GPa . Nature Materials , 2 : 151
   PubMed Web of Science ®Google Scholar
• Holzapfel , W. B. (2003) . Refinement of the ruby luminescence pressure scale . J. Appl. Phys. , 93 : 1813
   Web of Science ®Google Scholar
• Piermarini , G. J. , Block , S. , Barnett , J. D. and Forman , R. A. (1975) . Calibration of the pressure dependence of the R1 ruby fluorescence line to 195 kbar . J. Appl. Phys. , 46 : 2774
   Web of Science ®Google Scholar
• Mao , H. K. , Xu , J. and Bell , P. M. (1986) . Calibration of the ruby pressure gauge to 800-kbar under quasi-hydrostatic conditions . J. Geophys. Res. , 91 : 4673
   Web of Science ®Google Scholar
• Kunc , K. , Loa , I. and Syassen , K. (2003) . Equation of state and phonon frequency calculations of diamond at high pressures . Phys. Rev. B , 68 : 094107
   Web of Science ®Google Scholar
• Gonze X. Beuken J.-M. Caracas R. Detraux F. Fuchs M. Rignanese G.-M. Sindic L. Verstraete M. Zerah G. Jollet F. Torrent M. Roy A. Mikami M. Ghosez P. Raty J.-Y. Allan D. First-principles computation of material properties: the ABINIT software project Computational Materials Science 25 478 (2002) URLhttp://www.abinit.org
   Web of Science ®Google Scholar
• Blaha P. Schwarz K. Madsen G. K. H. Kvasnicka D. Luitz J. WIEN2k, an augmented plane wave + local orbitals program for calculating crystal properties Karlheinz Schwarz, Tech. Universität Wien Austria 2001
   Google Scholar
• Kresse , G. and Hafner , J. (1993) . Ab-initio molecular dynamics for liquid metals . Phys. Rev. B , 47 : R558
   PubMed Web of Science ®Google Scholar
• G. Kresse Ph.D. Thesis, Technische Universität Wien (1993)
   Google Scholar
• Kresse , G. and Furthmüller , J. (1996) . Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set . Comput. Mater. Sci. , 6 : 15
   Web of Science ®Google Scholar
• Kresse , G. and Furthmüller , J. (1996) . Efficient iterative schemes for abinitio total-energy calculations using a plane-wave basis set . Phys. Rev. B , 54 : 11169
   PubMed Web of Science ®Google Scholar
• Kohn , W. and Sham , L. J. (1965) . Self-consistent equations including exchange and correlation effects . Phys. Rev. , 140 : A1133
   Web of Science ®Google Scholar
• Perdew , J. P. and Wang , Y. (1992) . Accurate and simple analytic representation of the electron-gas correlation energy . Phys. Rev. B , 45 : 13244
   PubMed Web of Science ®Google Scholar
• Perdew , J. P. , Burke , S. and Ernzerhof , M. (1996) . Generalized gradient approximation made simple . Phys. Rev. Lett. , 77 : 3865
   PubMed Web of Science ®Google Scholar
• Kresse , G. and Joubert , J. (1999) . From ultrasoft pseudopotentials to the projector augmented wave method . Phys. Rev. B , 59 : 1758
   Web of Science ®Google Scholar
• Nielsen , O. H. and Martin , R. M. (1985) . Quantum mechanical theory of stress and force . Phys. Rev. B , 32 : 3780
   PubMed Web of Science ®Google Scholar
• Nielsen , O. H. and Martin , R. M. (1983) . 1st-principles calculations of stress and force . Phys. Rev. Lett , 50 : 697
   Web of Science ®Google Scholar
• Vinet , P. , Ferrante , J. , Smith , J. R. and Rose , J. H. (1986) . A universal equation of state for solids . J. Phys.: Cond. Matter , 19 : L467
   Google Scholar
• Holzapfel , W. B. (1996) . Physics of solids under strong compression . Rep. Prog. Phys. , 59 : 29
   Web of Science ®Google Scholar
• McSkimin , H. J. and Andreatch , P. (1972) . Elastic moduli of diamond as a function of pressure and temperature . J. Appl. Phys. , 43 : 2944
   Web of Science ®Google Scholar
• Vogelgesang , R. , Ramdas , A. K. , Rodriguez , S. , Grimsditch , M. and Anthony , T. R. (1996) . Brillouin and Raman scattering in natural and isotopically controlled diamond . Phys. Rev. B , 54 : 3989
   Web of Science ®Google Scholar
• Herrero , C. P. and Ramirez , R. (2000) . Structural and thermodynamic properties of diamond: a path-integral Monte Carlo study . Phys. Rev. B , 63 : 24103
   Web of Science ®Google Scholar
• Kunc , K. and Martin , R. M. (1981) . Density-functional calculation of static and dynamic properties of GaAs . Phys. Rev. B , 24 : 2311
   Web of Science ®Google Scholar
• Grasset , O. (2001) . 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
   Web of Science ®Google Scholar
• Besson J. M. (1986) private communication
   Google Scholar
• Nielsen O. H. Kunc K. 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
   Google Scholar