-
2
-
-
0033115287
-
Ab-initio molecular dynamics, a simple algorithm for charge extrapolation
-
Alfè D. Ab-initio molecular dynamics, a simple algorithm for charge extrapolation. Comput. Phys. Commun. 118 (1999) 31-33
-
(1999)
Comput. Phys. Commun.
, vol.118
, pp. 31-33
-
-
Alfè, D.1
-
3
-
-
0000078999
-
Structure and dynamics of iron under Earth's core conditions
-
Alfe D., Kresse G., and Gillan M. Structure and dynamics of iron under Earth's core conditions. Phys. Rev. B 61 (2000) 132
-
(2000)
Phys. Rev. B
, vol.61
, pp. 132
-
-
Alfe, D.1
Kresse, G.2
Gillan, M.3
-
4
-
-
85052507481
-
-
Oxford University Press, New York, NY, USA
-
Allen M.P., and Tildesley D.J. Computer Simulation of Liquids 408 (1997), Oxford University Press, New York, NY, USA
-
(1997)
Computer Simulation of Liquids
, vol.408
-
-
Allen, M.P.1
Tildesley, D.J.2
-
5
-
-
0026446660
-
Calculation of elastic properties from thermodynamic equation of state principles
-
Bina C.R., and Helffrich G.R. Calculation of elastic properties from thermodynamic equation of state principles. Annu. Rev. Earth Planet Sci. 20 (1992) 527-552
-
(1992)
Annu. Rev. Earth Planet Sci.
, vol.20
, pp. 527-552
-
-
Bina, C.R.1
Helffrich, G.R.2
-
6
-
-
25744460922
-
Projector augmented-wave method
-
Blöchl P.E. Projector augmented-wave method. Phys. Rev. B 50 (1994) 17953-17979
-
(1994)
Phys. Rev. B
, vol.50
, pp. 17953-17979
-
-
Blöchl, P.E.1
-
7
-
-
0019663639
-
Thermodynamic parameters in the Earth as determined from seismic profiles
-
Brown J.M., and Shankland T.J. Thermodynamic parameters in the Earth as determined from seismic profiles. Geophys. J. R. Astr. Soc. 66 (1981) 579-596
-
(1981)
Geophys. J. R. Astr. Soc.
, vol.66
, pp. 579-596
-
-
Brown, J.M.1
Shankland, T.J.2
-
9
-
-
0030265188
-
First-principles calculation of the equation-of-state, stability, and polar optic modes of CaSiO (sub 3) perovskite
-
Chizmeshya A.V.G., Wolf G.H., and McMillan P.F. First-principles calculation of the equation-of-state, stability, and polar optic modes of CaSiO (sub 3) perovskite. Geophys. Res. Lett. 23 20 (1996) 2725-2728
-
(1996)
Geophys. Res. Lett.
, vol.23
, Issue.20
, pp. 2725-2728
-
-
Chizmeshya, A.V.G.1
Wolf, G.H.2
McMillan, P.F.3
-
10
-
-
0034520962
-
Mineral assemblages of basalt in the lower mantle
-
Funamori N., Jeanloz R., Miyajima M., and Fujuno K. Mineral assemblages of basalt in the lower mantle. J. Geophys. Res., B Solid Earth Planets 105 (2000) 26037-26043
-
(2000)
J. Geophys. Res., B Solid Earth Planets
, vol.105
, pp. 26037-26043
-
-
Funamori, N.1
Jeanloz, R.2
Miyajima, M.3
Fujuno, K.4
-
12
-
-
0000154293
-
The classification of tilted octahedra in perovskites
-
Glazer A.M. The classification of tilted octahedra in perovskites. Acta Cryst. B28 (1972) 3384
-
(1972)
Acta Cryst.
, vol.B28
, pp. 3384
-
-
Glazer, A.M.1
-
13
-
-
84861426369
-
Simple ways of determining perovskite structures
-
Glazer A.M. Simple ways of determining perovskite structures. Acta Cryst. A31 (1975) 756
-
(1975)
Acta Cryst.
, vol.A31
, pp. 756
-
-
Glazer, A.M.1
-
14
-
-
0031859222
-
3 perovskite and its implications for the lower mantle
-
3 perovskite and its implications for the lower mantle. Phys. Earth Planetary Interiors 105 (1998) 33-46
-
(1998)
Phys. Earth Planetary Interiors
, vol.105
, pp. 33-46
-
-
Hama, J.1
Suito, K.2
-
17
-
-
0033531122
-
The fate of subducted basaltic crust in the Earth's lower mantle
-
Hirose K., Fei Y., Ma Y.Z., and Mao H.K. The fate of subducted basaltic crust in the Earth's lower mantle. Nature (London) 397 53-56 (1999)
-
(1999)
Nature (London)
, vol.397
, Issue.53-56
-
-
Hirose, K.1
Fei, Y.2
Ma, Y.Z.3
Mao, H.K.4
-
19
-
-
0032129091
-
3 perovskite at lower mantel pressures
-
3 perovskite at lower mantel pressures. Geophys. Res. Lett. 25 14 (1998) 2741-2744
-
(1998)
Geophys. Res. Lett.
, vol.25
, Issue.14
, pp. 2741-2744
-
-
Karki, B.B.1
Crain, J.2
-
20
-
-
0030190741
-
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
-
Kresse G., and Furthmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6 (1996) 15-50
-
(1996)
Comput. Mater. Sci.
, vol.6
, pp. 15-50
-
-
Kresse, G.1
Furthmüller, J.2
-
21
-
-
2442537377
-
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
-
Kresse G., and Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54 (1996) 11169
-
(1996)
Phys. Rev. B
, vol.54
, pp. 11169
-
-
Kresse, G.1
Furthmüller, J.2
-
22
-
-
0011236321
-
From ultrasoft pseudopotentials to the projector augmented-wave method
-
Kresse G., and Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59 (1999) 1758-1775
-
(1999)
Phys. Rev. B
, vol.59
, pp. 1758-1775
-
-
Kresse, G.1
Joubert, D.2
-
23
-
-
27544435282
-
-
Li, L., et al., 2005. Electronic spin state of ferric iron in Al-bearing perovskite in the lower mantle. Geophys. Res. Lett., submitted for publication.
-
-
-
-
26
-
-
0036888798
-
Model structure of perovskite: cubic-orthorhombic phase transition
-
Magyari-Kope B., Vitos L., Grimavall G., Johansson B., and Kollar J. Model structure of perovskite: cubic-orthorhombic phase transition. Comput. Mater. Sci. 25 (2002) 615-621
-
(2002)
Comput. Mater. Sci.
, vol.25
, pp. 615-621
-
-
Magyari-Kope, B.1
Vitos, L.2
Grimavall, G.3
Johansson, B.4
Kollar, J.5
-
28
-
-
33747464947
-
-
Mao, H.K., Yagi, T., Bell, P.M., 1977. Mineralogy of the earth's deep mantle: quenching experiments on mineral compositions at high pressure and temperature, Carnegie Institution of Washington Year Book, 1977, pp. 502-504.
-
-
-
-
29
-
-
0028812936
-
The composition of the Earth
-
McDonough W.F., and Sun S.S. The composition of the Earth. Chem. Geol. 120 (1995) 223-253
-
(1995)
Chem. Geol.
, vol.120
, pp. 223-253
-
-
McDonough, W.F.1
Sun, S.S.2
-
31
-
-
0034473196
-
Comparative study of quasiharmonic lattice dynamics, molecular dynamics and Debye model applied to MgSiO (sub 3) perovskite
-
Oganov A.R., Brodholt J.P., and Price G.D. Comparative study of quasiharmonic lattice dynamics, molecular dynamics and Debye model applied to MgSiO (sub 3) perovskite. Phys. Earth Planetary Interiors 122 3-4 (2000) 277-288
-
(2000)
Phys. Earth Planetary Interiors
, vol.122
, Issue.3-4
, pp. 277-288
-
-
Oganov, A.R.1
Brodholt, J.P.2
Price, G.D.3
-
33
-
-
0035927633
-
3 perovskite at pressures and temperatures of the Earth's mantle
-
3 perovskite at pressures and temperatures of the Earth's mantle. Nature (London) 411 6840 (2001) 934-937
-
(2001)
Nature (London)
, vol.411
, Issue.6840
, pp. 934-937
-
-
Oganov, A.R.1
Brodholt, J.P.2
Price, G.D.3
-
34
-
-
23244460838
-
Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation
-
Perdew J.P., et al. Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 46 (1992) 6671-6687
-
(1992)
Phys. Rev. B
, vol.46
, pp. 6671-6687
-
-
Perdew, J.P.1
-
35
-
-
0027798177
-
3 perovskite-first-principles (periodic Hartree-Fock) results
-
3 perovskite-first-principles (periodic Hartree-Fock) results. J. Geophys. Res., B Solid Earth Planets 98 (1993) 19795-19805
-
(1993)
J. Geophys. Res., B Solid Earth Planets
, vol.98
, pp. 19795-19805
-
-
Sherman, D.M.1
-
45
-
-
0000620927
-
Correlation hole of the spin-polarized electron-gas, with exact small-wave-vector and high density scaling
-
Wang Y., and Perdew J.P. Correlation hole of the spin-polarized electron-gas, with exact small-wave-vector and high density scaling. Phys. Rev. B 44 (1991) 13298-13307
-
(1991)
Phys. Rev. B
, vol.44
, pp. 13298-13307
-
-
Wang, Y.1
Perdew, J.P.2
-
50
-
-
0034651163
-
Phase transformations and partitioning relations in peridotite under lower mantle conditions
-
Wood B.J. Phase transformations and partitioning relations in peridotite under lower mantle conditions. Earth Planetary Sci. Lett. 174 (1997) 341-354
-
(1997)
Earth Planetary Sci. Lett.
, vol.174
, pp. 341-354
-
-
Wood, B.J.1
|