-
1
-
-
23244461569
-
Linear methods in band theory
-
Anderson OK (1975) Linear methods in band theory. Phys Rev B 12:3060-3083
-
(1975)
Phys Rev B
, vol.12
, pp. 3060-3083
-
-
Anderson, O.K.1
-
2
-
-
0001075886
-
Density functional theory and NiO photoemission spectra
-
Anisimov VI, Solovyev IV, Korotin MA, Czyzyk MT, Sawatzky GA (1993) Density functional theory and NiO photoemission spectra. Phys Rev B 48:16929-16934
-
(1993)
Phys Rev B
, vol.48
, pp. 16929-16934
-
-
Anisimov, V.I.1
Solovyev, I.V.2
Korotin, M.A.3
Czyzyk, M.T.4
Sawatzky, G.A.5
-
3
-
-
0001437693
-
Band theory and Mott insulators: Hubbard U instead of Stoner U
-
Anisimov VI, Zaanen J, Andersen OK (1991) Band theory and Mott insulators: Hubbard U instead of Stoner U. Phys Rev B 44:943-954
-
(1991)
Phys Rev B
, vol.44
, pp. 943-954
-
-
Anisimov, V.I.1
Zaanen, J.2
Andersen, O.K.3
-
4
-
-
4243413882
-
Ground-state properties of third-row elements with nonlocal density functionals
-
Bagno P, Jepsen O, Gunnarson O (1989) Ground-state properties of third-row elements with nonlocal density functionals. Phys Rev B 40:1997-2000
-
(1989)
Phys Rev B
, vol.40
, pp. 1997-2000
-
-
Bagno, P.1
Jepsen, O.2
Gunnarson, O.3
-
5
-
-
0000111746
-
Green-function approach to linear response in solids
-
Baroni S, Giannozzi P, Testa A (1987) Green-function approach to linear response in solids. Phys Rev Lett 58:1861-1864
-
(1987)
Phys Rev Lett
, vol.58
, pp. 1861-1864
-
-
Baroni, S.1
Giannozzi, P.2
Testa, A.3
-
6
-
-
0001261361
-
Elasticity and constitution of the earth's interior
-
Birch F (1952) Elasticity and constitution of the earth's interior. J Geophys Res 57:227-286
-
(1952)
J Geophys Res
, vol.57
, pp. 227-286
-
-
Birch, F.1
-
8
-
-
0041451886
-
Beyond the rigid ion approximation with sphercally symmetric ions
-
Boyer LL et al. (1985) Beyond the rigid ion approximation with sphercally symmetric ions. Phys Rev Lett 54:1940-1943
-
(1985)
Phys Rev Lett
, vol.54
, pp. 1940-1943
-
-
Boyer, L.L.1
-
9
-
-
0030609260
-
Application of a Kohn-Sham-like formulation of the self-consistent atomic deformation model
-
Boyer LL, Stokes HT, Mehl MJ (1997) Application of a Kohn-Sham-like formulation of the self-consistent atomic deformation model. Ferroelec 194:173-186
-
(1997)
Ferroelec
, vol.194
, pp. 173-186
-
-
Boyer, L.L.1
Stokes, H.T.2
Mehl, M.J.3
-
10
-
-
0001081032
-
A theoretical equation of state for the inner core
-
Bukowinski MST (1977) A theoretical equation of state for the inner core. Phys Earth Planetary Inter 14:333-344
-
(1977)
Phys Earth Planetary Inter
, vol.14
, pp. 333-344
-
-
Bukowinski, M.S.T.1
-
11
-
-
0022268397
-
First principles equations of state of MgO and CaO
-
Bukowinski MST (1985) First principles equations of state of MgO and CaO. Geophys Res Lett 12:536-539
-
(1985)
Geophys Res Lett
, vol.12
, pp. 536-539
-
-
Bukowinski, M.S.T.1
-
13
-
-
0025659681
-
The ionic model: Perceptions and realities in mineralogy
-
Burnham CW (1990) The ionic model: Perceptions and realities in mineralogy. Am Mineral 75:443-463
-
(1990)
Am Mineral
, vol.75
, pp. 443-463
-
-
Burnham, C.W.1
-
15
-
-
33744691386
-
Ground state of the electron gas by a stochastic method
-
Ceperley DM, Alder BJ (1980) Ground state of the electron gas by a stochastic method. Phys Rev Lett 45:566-569
-
(1980)
Phys Rev Lett
, vol.45
, pp. 566-569
-
-
Ceperley, D.M.1
Alder, B.J.2
-
16
-
-
11944268214
-
The molecular-metallic transition of hydrogen and the structure of Jupiter and Saturn
-
Chabrier G (1992) The molecular-metallic transition of hydrogen and the structure of Jupiter and Saturn. Astrophys J 391:817-826
-
(1992)
Astrophys J
, vol.391
, pp. 817-826
-
-
Chabrier, G.1
-
17
-
-
0000338801
-
Theory of the lattice energy, equilibrium structure, elastic constants, and pressure-induced phase transformations in alkali-halides
-
Cohen AJ, Gordon RG (1975) Theory of the lattice energy, equilibrium structure, elastic constants, and pressure-induced phase transformations in alkali-halides. Phys Rev B 12:3228-3241
-
(1975)
Phys Rev B
, vol.12
, pp. 3228-3241
-
-
Cohen, A.J.1
Gordon, R.G.2
-
18
-
-
0001388317
-
Modified electron-gas study of the stability, elastic properties, and highpressure behavior of MgO and CaO crystals
-
Cohen AJ, Gordon RG (1976) Modified electron-gas study of the stability, elastic properties, and highpressure behavior of MgO and CaO crystals. Phys Rev B 14:4593-4605
-
(1976)
Phys Rev B
, vol.14
, pp. 4593-4605
-
-
Cohen, A.J.1
Gordon, R.G.2
-
19
-
-
0023480483
-
Calculation of elasticity and high pressure instabilities in corundum and stishovite with the potential induced breathing model
-
Cohen RE (1987a) Calculation of elasticity and high pressure instabilities in corundum and stishovite with the potential induced breathing model. Geophys Res Lett 14:37-40
-
(1987)
Geophys Res Lett
, vol.14
, pp. 37-40
-
-
Cohen, R.E.1
-
21
-
-
0026292357
-
2 at high pressure: linearized augmented plane wave calculations
-
2 at high pressure: linearized augmented plane wave calculations. Am Mineral 76:733-742
-
(1991)
Am Mineral
, vol.76
, pp. 733-742
-
-
Cohen, R.E.1
-
22
-
-
0000554152
-
First-principles predictions of elasticity and phase transitions in high pressure S i 0 2 and geophysical implications
-
Y. Syono and M.H. Manghnani (eds) Terrapub, Tokyo
-
Cohen RE (1992) First-principles predictions of elasticity and phase transitions in high pressure S i 0 2 and geophysical implications. In: Y. Syono and M.H. Manghnani (eds) High-Pressure Research: Applications to Earth and Planetary Sciences, p 425-431 Terrapub, Tokyo
-
(1992)
High-Pressure Research: Applications to Earth and Planetary Sciences
, pp. 425-431
-
-
Cohen, R.E.1
-
23
-
-
84945471727
-
Thermal conductivity of MgO at high pressures
-
M Nakahara (ed) Japan Soc. High-Pres Science Technol., Kyoto, Japan
-
Cohen, R.E (1998) Thermal conductivity of MgO at high pressures. In: M Nakahara (ed) Review of High-Pressure Science and Technology 7:160-162, Japan Soc. High-Pres Science Technol., Kyoto, Japan
-
(1998)
Review of High-Pressure Science and Technology
, vol.7
, pp. 160-162
-
-
Cohen, R.E.1
-
24
-
-
0001106270
-
Lattice dynamics of the potential induced breathing model: First principles phonon dispersion in the alkaline earth oxides
-
Cohen RE, Boyer LL, Mehl MJ (1987) Lattice dynamics of the potential induced breathing model: First principles phonon dispersion in the alkaline earth oxides. Phys Rev B 35:5749-5760
-
(1987)
Phys Rev B
, vol.35
, pp. 5749-5760
-
-
Cohen, R.E.1
Boyer, L.L.2
Mehl, M.J.3
-
25
-
-
0030621135
-
Magnetic collapse in transition metal oxides at high pressure: Implications for the Earth
-
Cohen RE, Mazin II, Isaak DG (1997a) Magnetic collapse in transition metal oxides at high pressure: Implications for the Earth. Science 275:654-657
-
(1997)
Science
, vol.275
, pp. 654-657
-
-
Cohen, R.E.1
Mazin, I.I.2
Isaak, D.G.3
-
26
-
-
0001626591
-
Tight-binding total-energy method for transition and noble metals
-
Cohen RE, Mehl MJ, Papaconstantopoulos DA (1994) Tight-binding total-energy method for transition and noble metals. Phys Rev B 50:14694-14697
-
(1994)
Phys Rev B
, vol.50
, pp. 14694-14697
-
-
Cohen, R.E.1
Mehl, M.J.2
Papaconstantopoulos, D.A.3
-
27
-
-
0000475728
-
Tight-binding computations of elastic anisotropy of Fe, Xe, and Si under compression
-
Cohen RE, Stixrude L, Wasserman E (1997b) Tight-binding computations of elastic anisotropy of Fe, Xe, and Si under compression. Phys Rev B 56:8575-8589
-
(1997)
Phys Rev B
, vol.56
, pp. 8575-8589
-
-
Cohen, R.E.1
Stixrude, L.2
Wasserman, E.3
-
28
-
-
0032315286
-
Magnetic collapse and the behavior of transition metal oxides: FeO at high pressures
-
Wentzcovitch R, Hemley RJ, Nellis WJ, Yu P (eds) Pittsburgh, PA in press
-
Cohen RE, Fei Y, Downs R, Mazin II, Isaak DG (1998) Magnetic collapse and the behavior of transition metal oxides: FeO at high pressures. In: Wentzcovitch R, Hemley RJ, Nellis WJ, Yu P (eds) High-Pressure Materials Research. Proceedings of the Fall 1997 Materials Research Society Meeting, Vol 499 Pittsburgh, PA in press
-
(1998)
High-Pressure Materials Research. Proceedings of the Fall 1997 Materials Research Society Meeting
, vol.499
-
-
Cohen, R.E.1
Fei, Y.2
Downs, R.3
Mazin, I.I.4
Isaak, D.G.5
-
29
-
-
36149014252
-
Lattice dynamics and phase transitions of strontium titanate
-
Cowley R (1964) Lattice dynamics and phase transitions of strontium titanate. Phys Rev 134:A981-A997
-
(1964)
Phys Rev
, vol.134
, pp. A981-A997
-
-
Cowley, R.1
-
30
-
-
0001016540
-
A high pressure phase transition of corundum predicted by the Potential Induced Breathing model
-
Cynn H, Isaak DG, Cohen RE, Nicol MF, Anderson OL (1990) A high pressure phase transition of corundum predicted by the Potential Induced Breathing model. Am Mineral 75:439
-
(1990)
Am Mineral
, vol.75
, pp. 439
-
-
Cynn, H.1
Isaak, D.G.2
Cohen, R.E.3
Nicol, M.F.4
Anderson, O.L.5
-
31
-
-
36549096474
-
The electronic structure of α-quartz: A periodic Hartree-Fock calculation
-
Dovesi R, Pisani C, Roetti C, Silvi B (1987) The electronic structure of α-quartz: A periodic Hartree-Fock calculation. J Chem Phys 86:6967-6971
-
(1987)
J Chem Phys
, vol.86
, pp. 6967-6971
-
-
Dovesi, R.1
Pisani, C.2
Roetti, C.3
Silvi, B.4
-
32
-
-
11944265814
-
Equation of state and shear-strength at multimegabar pressures-magnesium oxide to 227 GPa
-
Duffy TS, Hemley RJ, Mao HK (1995) Equation of state and shear-strength at multimegabar pressures-magnesium oxide to 227 GPa. Phys Rev Lett 74:1371-1374
-
(1995)
Phys Rev Lett
, vol.74
, pp. 1371-1374
-
-
Duffy, T.S.1
Hemley, R.J.2
Mao, H.K.3
-
34
-
-
4243060123
-
Comdors-between-adjacent-sites model for the four phases of KNbOj
-
Edwardson PJ (1989) Comdors-between-adjacent-sites model for the four phases of KNbOj. Phys Rev Lett 63:55-59
-
(1989)
Phys Rev Lett
, vol.63
, pp. 55-59
-
-
Edwardson, P.J.1
-
36
-
-
36149015627
-
Correlation energy of an electron gas at high density
-
Gell-Mann M, Brueckner KA (1957) Correlation energy of an electron gas at high density. Physical Review 106:364-368
-
(1957)
Physical Review
, vol.106
, pp. 364-368
-
-
Gell-Mann, M.1
Brueckner, K.A.2
-
37
-
-
36849097237
-
Theory for the forces between closed-shell atoms and molecules
-
Gordon RG, Kim YS (1972) Theory for the forces between closed-shell atoms and molecules. J Chem.Phys. 56:3122-3133
-
(1972)
J Chem.Phys
, vol.56
, pp. 3122-3133
-
-
Gordon, R.G.1
Kim, Y.S.2
-
38
-
-
25544474582
-
Exchange and correlation in atoms, molecules, and solids by the spindensity-functional formalism
-
Gunnarsson O, Lundqvist BI (1976) Exchange and correlation in atoms, molecules, and solids by the spindensity-functional formalism. Phys Rev B 13:4274-4298
-
(1976)
Phys Rev B
, vol.13
, pp. 4274-4298
-
-
Gunnarsson, O.1
Lundqvist, B.I.2
-
40
-
-
0348120415
-
Explicit local exchange-correlation potentials
-
Hedin L, Lundqvist BI (1971) Explicit local exchange-correlation potentials. J Phys C:Solid State Phys 4:2064-2083
-
(1971)
J Phys C:Solid State Phys
, vol.4
, pp. 2064-2083
-
-
Hedin, L.1
Lundqvist, B.I.2
-
42
-
-
0022265078
-
First-principles theory for the equations of state of minerals to high pressures and temperatures: application to MgO
-
Hemley RJ, Jackson MD, Gordon RG (1985) First-principles theory for the equations of state of minerals to high pressures and temperatures: application to MgO. Geophys Res Lett 12:247-250
-
(1985)
Geophys Res Lett
, vol.12
, pp. 247-250
-
-
Hemley, R.J.1
Jackson, M.D.2
Gordon, R.G.3
-
45
-
-
10644250257
-
Inhomogeneous electron gas
-
Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136:B864-B871
-
(1964)
Phys Rev
, vol.136
, pp. B864-B871
-
-
Hohenberg, P.1
Kohn, W.2
-
47
-
-
35949019153
-
Strongly coupled plasmas: high-density classical plasmas and degenerate electron liquids
-
Ichimaru S (1982) Strongly coupled plasmas: high-density classical plasmas and degenerate electron liquids. Rev Mod Phys 54:1017-1059
-
(1982)
Rev Mod Phys
, vol.54
, pp. 1017-1059
-
-
Ichimaru, S.1
-
48
-
-
0028794411
-
High pressure effects on thermal properties of MgO
-
Inbar I, Cohen RE (1995) High pressure effects on thermal properties of MgO. Geophys Res Lett 22:1533-1536
-
(1995)
Geophys Res Lett
, vol.22
, pp. 1533-1536
-
-
Inbar, I.1
Cohen, R.E.2
-
49
-
-
0025207111
-
Calculated elastic and thermal properties of MgO at high pressure and Temperatures
-
Isaak DG, Cohen RE, Mehl MJ (1990) Calculated elastic and thermal properties of MgO at high pressure and Temperatures. J Geophys Res 95:7055-7067
-
(1990)
J Geophys Res
, vol.95
, pp. 7055-7067
-
-
Isaak, D.G.1
Cohen, R.E.2
Mehl, M.J.3
-
50
-
-
0012295924
-
Phase stability of wiistite at high-pressure from 1stprinciples linearized augmented plane-wave calculations
-
Isaak DG, Cohen RE, Mehl MJ, Singh DJ (1993) Phase stability of wiistite at high-pressure from 1stprinciples linearized augmented plane-wave calculations. Phys Rev B 47:7720-7731
-
(1993)
Phys Rev B
, vol.47
, pp. 7720-7731
-
-
Isaak, D.G.1
Cohen, R.E.2
Mehl, M.J.3
Singh, D.J.4
-
51
-
-
0001469174
-
Effects of pressure on diffusion and vacancy formation in MgO from non-empirical free-energy integrations
-
Ita J, Cohen RE (1997) Effects of pressure on diffusion and vacancy formation in MgO from non-empirical free-energy integrations. Phys Rev Lett 79:3198-3201
-
(1997)
Phys Rev Lett
, vol.79
, pp. 3198-3201
-
-
Ita, J.1
Cohen, R.E.2
-
52
-
-
0032051435
-
Diffusion in MgO at high pressure: Implications for lower mantle rheology
-
Ita J, Cohen RE (1998) Diffusion in MgO at high pressure: Implications for lower mantle rheology. Geophys Res Lett 25:1095-1098
-
(1998)
Geophys Res Lett
, vol.25
, pp. 1095-1098
-
-
Ita, J.1
Cohen, R.E.2
-
53
-
-
34250938308
-
Das Druck-Dichte Diagramm der Elemente bei höheren Drucken am Temperaturnullpunkt
-
Jensen H (1938) Das Druck-Dichte Diagramm der Elemente bei höheren Drucken am Temperaturnullpunkt. Zeits Phys 111:373-385
-
(1938)
Zeits Phys
, vol.111
, pp. 373-385
-
-
Jensen, H.1
-
54
-
-
0031449912
-
Elastic Properties of orthorhombic MgSiOj perovskite at lower mantle pressures
-
Karki BB, Stixrude L, Clark SJ, Warren MC, Ackland GJ, Crain J (1997a) Elastic Properties of orthorhombic MgSiOj perovskite at lower mantle pressures. Am Mineral 82:635-638
-
(1997)
Am Mineral
, vol.82
, pp. 635-638
-
-
Karki, B.B.1
Stixrude, L.2
Clark, S.J.3
Warren, M.C.4
Ackland, G.J.5
Crain, J.6
-
55
-
-
0030777369
-
Structure and elasticity of MgO at high pressure
-
Karki BB, Stixrude L, Clark SJ, Warren MC, Ackland GJ, Crain J (1997b) Structure and elasticity of MgO at high pressure. Am Mineral 82:51-60
-
(1997)
Am Mineral
, vol.82
, pp. 51-60
-
-
Karki, B.B.1
Stixrude, L.2
Clark, S.J.3
Warren, M.C.4
Ackland, G.J.5
Crain, J.6
-
56
-
-
0031392640
-
Ab initio elasticity of three high-pressure polymorphs of silica
-
Karki BB, Stixrude L, Warren MC, Ackland GJ, Crain J (1997c) Ab initio elasticity of three high-pressure polymorphs of silica. Geophys Res Lett 24:3269-3272
-
(1997)
Geophys Res Lett
, vol.24
, pp. 3269-3272
-
-
Karki, B.B.1
Stixrude, L.2
Warren, M.C.3
Ackland, G.J.4
Crain, J.5
-
57
-
-
0000050443
-
Ab initio studies of high-pressure structural transformations in silica
-
Karki BB, Warren MC, Stixrude L, Ackland GJ, Crain J (1997d) Ab initio studies of high-pressure structural transformations in silica. Phys Rev B 55:3465-3471
-
(1997)
Phys Rev B
, vol.55
, pp. 3465-3471
-
-
Karki, B.B.1
Warren, M.C.2
Stixrude, L.3
Ackland, G.J.4
Crain, J.5
-
58
-
-
17444390634
-
Ab initio studies of high-pressure structural transformations in silica (erratum, vol 55, pg 3465, 1997)
-
Karki BB, Warren MC, Stixrude L, Ackland GJ, Crain J (1997e) Ab initio studies of high-pressure structural transformations in silica (erratum, vol 55, pg 3465, 1997). Phys Rev B 56:2884-2884
-
(1997)
Phys Rev B
, vol.56
, pp. 2884-2884
-
-
Karki, B.B.1
Warren, M.C.2
Stixrude, L.3
Ackland, G.J.4
Crain, J.5
-
59
-
-
85061286856
-
Ab initio investigation of structure and compression in normal and inverse ringwoodite
-
(in press)
-
Kiefer B, Stixrude L, Wentzcovitch R (1998) Ab initio investigation of structure and compression in normal and inverse ringwoodite. Am Mineral (in press)
-
(1998)
Am Mineral
-
-
Kiefer, B.1
Stixrude, L.2
Wentzcovitch, R.3
-
62
-
-
0028792960
-
Transformation of silica to a denser phase at lowermantle pressures
-
Kingma KJ, Cohen RE, Hemley RJ, Mao HK (1995) Transformation of silica to a denser phase at lowermantle pressures. Science 374:243-245
-
(1995)
Science
, vol.374
, pp. 243-245
-
-
Kingma, K.J.1
Cohen, R.E.2
Hemley, R.J.3
Mao, H.K.4
-
63
-
-
0023163882
-
Synthesis and equation of state of (Mg,Fe)Si03 perovskite to over 100. gigapascals
-
Knittle E, Jeanloz R (1987) Synthesis and equation of state of (Mg,Fe)Si03 perovskite to over 100 gigapascals. Science 235:668-670
-
(1987)
Science
, vol.235
, pp. 668-670
-
-
Knittle, E.1
Jeanloz, R.2
-
64
-
-
0001634488
-
Tight-binding calculation of formation energies in multicomponent oxides: application to the MgO-CaO phase diagram
-
Kohan AF, Ceder G (1996) Tight-binding calculation of formation energies in multicomponent oxides: application to the MgO-CaO phase diagram. Phys Rev B 54:805-811
-
(1996)
Phys Rev B
, vol.54
, pp. 805-811
-
-
Kohan, A.F.1
Ceder, G.2
-
65
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Review 140:A1133-A1138
-
(1965)
Phys Review
, vol.140
, pp. A1133-A1138
-
-
Kohn, W.1
Sham, L.J.2
-
66
-
-
35949008104
-
Cohesive and electronic properties of transition metals: The generalized gradient approximation
-
Korling M, Haglund J (1992) Cohesive and electronic properties of transition metals: The generalized gradient approximation. Phys Rev B 45:13293-13297
-
(1992)
Phys Rev B
, vol.45
, pp. 13293-13297
-
-
Korling, M.1
Haglund, J.2
-
67
-
-
23544464216
-
Ab-initio calculation of the thermodynamic properties and atomic temperature factors of S i 0 2 alpha-quartz and stishovite
-
Lee C, Gonze X (1995) Ab-initio calculation of the thermodynamic properties and atomic temperature factors of S i 0 2 alpha-quartz and stishovite. Phys Rev B 51:8610-8613
-
(1995)
Phys Rev B
, vol.51
, pp. 8610-8613
-
-
Lee, C.1
Gonze, X.2
-
69
-
-
25544457958
-
Equations of state of dense helium
-
LeSar R (1988) Equations of state of dense helium. Phys Rev Lett 61:2121-2124
-
(1988)
Phys Rev Lett
, vol.61
, pp. 2121-2124
-
-
LeSar, R.1
-
70
-
-
0001139472
-
Optimised and transferable non-local separable ab-initio pseudopotentials
-
Lin JS, Qteish Q, Payne MC, Heine V (1993) Optimised and transferable non-local separable ab-initio pseudopotentials. Phys Rev B 47:4174-4180
-
(1993)
Phys Rev B
, vol.47
, pp. 4174-4180
-
-
Lin, J.S.1
Qteish, Q.2
Payne, M.C.3
Heine, V.4
-
72
-
-
0025956135
-
3 perovskites to 30 GPa
-
3 perovskites to 30 GPa. J Geophys Res 96:8069-8079
-
(1991)
J Geophys Res
, vol.96
, pp. 8069-8079
-
-
Mao, H.K.1
-
73
-
-
0025669511
-
Static compression of iron to 300 GPa and FeO 8Ni0 2 alloy to 260 GPa: Implications for composition of the core
-
Mao HK, Wu Y, Chen LC, Shu JF, Jephcoat AP (1990) Static compression of iron to 300 GPa and FeO 8Ni0 2 alloy to 260 GPa: Implications for composition of the core. J Geophys Res 95:21737-21742
-
(1990)
J Geophys Res
, vol.95
, pp. 21737-21742
-
-
Mao, H.K.1
Wu, Y.2
Chen, L.C.3
Shu, J.F.4
Jephcoat, A.P.5
-
75
-
-
30244495475
-
Electronic structure of the 3d transition-metal monoxides. II. Interpretation
-
Mattheiss LF (1972a) Electronic structure of the 3d transition-metal monoxides. II. Interpretation. Phys Rev B 5:306-315
-
(1972)
Phys Rev B
, vol.5
, pp. 306-315
-
-
Mattheiss, L.F.1
-
76
-
-
25944475878
-
Electronic structure of the 3d transition-metal monoxides. I. Energy-band results
-
Mattheiss LF (1972b) Electronic structure of the 3d transition-metal monoxides. I. Energy-band results. Phys Rev B 5:290-306
-
(1972)
Phys Rev B
, vol.5
, pp. 290-306
-
-
Mattheiss, L.F.1
-
77
-
-
0001200132
-
Insulating gap in FeO: Correlations and covalency
-
Mazin II, Anisimov VI (1997) Insulating gap in FeO: Correlations and covalency. Phys Rev B 55: 12822-12825
-
(1997)
Phys Rev B
, vol.55
, pp. 12822-12825
-
-
Mazin, I.I.1
Anisimov, V.I.2
-
78
-
-
0024219211
-
Linearized augmented plane wave electronic structure calculations for MgO and CaO
-
Mehl MJ, Cohen RE, Krakauer H (1988) Linearized augmented plane wave electronic structure calculations for MgO and CaO. J Geophy Res 93:8009-8022
-
(1988)
J Geophy Res
, vol.93
, pp. 8009-8022
-
-
Mehl, M.J.1
Cohen, R.E.2
Krakauer, H.3
-
79
-
-
0000717947
-
Potential induced breathing model for the elastic moduli and highpressure behavior of the cubic alkaline-earth oxides
-
Mehl MJ, Hemley RJ, Boyer LL (1986) Potential induced breathing model for the elastic moduli and highpressure behavior of the cubic alkaline-earth oxides. Phys Rev B 33:8685-8696
-
(1986)
Phys Rev B
, vol.33
, pp. 8685-8696
-
-
Mehl, M.J.1
Hemley, R.J.2
Boyer, L.L.3
-
80
-
-
1842816907
-
Special points for Brillouin-zone integrations
-
Monkhurst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13:5188-5192
-
(1976)
Phys Rev B
, vol.13
, pp. 5188-5192
-
-
Monkhurst, H.J.1
Pack, J.D.2
-
81
-
-
0001320355
-
Electron-gas theory of ionic crystals, including many-body effects
-
Muhlhausen C, Gordon RG (1981) Electron-gas theory of ionic crystals, including many-body effects. Phys Rev B 23:900-923
-
(1981)
Phys Rev B
, vol.23
, pp. 900-923
-
-
Muhlhausen, C.1
Gordon, R.G.2
-
82
-
-
24844452621
-
Quantum mechanical theory of stress and force
-
Nielsen OH, Martin R (1985) Quantum mechanical theory of stress and force. Phys Rev B 32:3780-3791
-
(1985)
Phys Rev B
, vol.32
, pp. 3780-3791
-
-
Nielsen, O.H.1
Martin, R.2
-
83
-
-
0001425562
-
0.94O: Mossbauer spectroscopy beyond 100 GPa
-
0.94O: Mossbauer spectroscopy beyond 100 GPa. Phys Rev Lett 79:5046-5049
-
(1997)
Phys Rev Lett
, vol.79
, pp. 5046-5049
-
-
Pasternak, M.P.1
-
85
-
-
4243943295
-
Generalized gradient approximation made simple
-
Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865-3868
-
(1996)
Phys Rev Lett
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
86
-
-
23244460838
-
Atoms, molecules, solids, and surfaces-application of the generalized gradient approximation for exchange and correlation
-
Perdew JP et al. (1992) Atoms, molecules, solids, and surfaces-application of the generalized gradient approximation for exchange and correlation. Phys Rev B 46:6671-6687
-
(1992)
Phys Rev B
, vol.46
, pp. 6671-6687
-
-
Perdew, J.P.1
-
87
-
-
26144450583
-
Self-interaction correction to density-functional approximations for manyelectron systems
-
Perdew JP, Zunger A (1981) Self-interaction correction to density-functional approximations for manyelectron systems. Phys Rev B 23:5048-5079
-
(1981)
Phys Rev B
, vol.23
, pp. 5048-5079
-
-
Perdew, J.P.1
Zunger, A.2
-
88
-
-
85020834420
-
Pseudopotentials in condensed matter systems
-
Pickett WE (1989) Pseudopotentials in condensed matter systems. Comput Phys Rep 9:114-197
-
(1989)
Comput Phys Rep
, vol.9
, pp. 114-197
-
-
Pickett, W.E.1
-
89
-
-
0031408045
-
The composition of the earth's core: constraints on S and Si vs. temperature
-
Sherman DM (1997) The composition of the earth's core: constraints on S and Si vs. temperature. Earth Planet Sci Lett 153:149-155
-
(1997)
Earth Planet Sci Lett
, vol.153
, pp. 149-155
-
-
Sherman, D.M.1
-
90
-
-
0001001615
-
Total energy and band structure of the 3d, 4d, and 5d metals
-
Sigalas M, Papaconstantopoulos DA, Bacalis NC (1992) Total energy and band structure of the 3d, 4d, and 5d metals. Phys Rev B 45:5777-5783
-
(1992)
Phys Rev B
, vol.45
, pp. 5777-5783
-
-
Sigalas, M.1
Papaconstantopoulos, D.A.2
Bacalis, N.C.3
-
91
-
-
0031200928
-
Elastic constants and anisotropy of forsterite at high pressure
-
Silva Cd, Stixrude L, Wentzcovitch RM (1997) Elastic constants and anisotropy of forsterite at high pressure. Geophys Res Lett 24:1963-1966
-
(1997)
Geophys Res Lett
, vol.24
, pp. 1963-1966
-
-
Silva, C.1
Stixrude, L.2
Wentzcovitch, R.M.3
-
93
-
-
33846410438
-
A simplification of the Hartree-Fock method
-
Slater JC (1951) A simplification of the Hartree-Fock method. Phys Rev 81:385-390
-
(1951)
Phys Rev
, vol.81
, pp. 385-390
-
-
Slater, J.C.1
-
94
-
-
2442522754
-
Simplified LCAO method for the periodic potential problem
-
Slater JC, Koster GF (1954) Simplified LCAO method for the periodic potential problem. Phys Rev 94:1498-1524
-
(1954)
Phys Rev
, vol.94
, pp. 1498-1524
-
-
Slater, J.C.1
Koster, G.F.2
-
95
-
-
2142648056
-
First-principles theory of iron up to earth-core pressures: structural, vibrational, and elastic properties
-
Soderlind P, Moriarty JA, Willis JM (1996) First-principles theory of iron up to earth-core pressures: structural, vibrational, and elastic properties. Phys Rev B 53:14063-14072
-
(1996)
Phys Rev B
, vol.53
, pp. 14063-14072
-
-
Soderlind, P.1
Moriarty, J.A.2
Willis, J.M.3
-
96
-
-
0027427033
-
3-perovskite in the Earth's lower mantle
-
3-perovskite in the Earth's lower mantle. Nature 364:613-616
-
(1993)
Nature
, vol.364
, pp. 613-616
-
-
Stixrude, L.1
Cohen, R.E.2
-
97
-
-
0028830518
-
Constraints on the crystalline structure of the inner core: Mechanical instability of BCC iron at high pressure
-
Stixrude L, Cohen RE (1995) Constraints on the crystalline structure of the inner core: Mechanical instability of BCC iron at high pressure. Geophys Res Lett 22:125-128
-
(1995)
Geophys Res Lett
, vol.22
, pp. 125-128
-
-
Stixrude, L.1
Cohen, R.E.2
-
98
-
-
0001345875
-
Iron at high pressure: linearized augmented plane wave calculations in the generalized gradient approximation
-
Stixrude L, Cohen RE, Singh DJ (1994) Iron at high pressure: linearized augmented plane wave calculations in the generalized gradient approximation. Phys Rev B 50:6442-6445
-
(1994)
Phys Rev B
, vol.50
, pp. 6442-6445
-
-
Stixrude, L.1
Cohen, R.E.2
Singh, D.J.3
-
99
-
-
0030430310
-
Prediction of phase transition in CaSi03 perovskite and implications for lower mantle structure
-
Stixrude L, Cohen RE, Yu RC, Krakauer H (1996) Prediction of phase transition in CaSi03 perovskite and implications for lower mantle structure. Am Mineral 81:1293-1296
-
(1996)
Am Mineral
, vol.81
, pp. 1293-1296
-
-
Stixrude, L.1
Cohen, R.E.2
Yu, R.C.3
Krakauer, H.4
-
100
-
-
0031408614
-
Composition and temperature of earth's inner core
-
Stixrude L, Wasserman E, Cohen RE (1997) Composition and temperature of earth's inner core. J Geophys Res 102:24729-24739
-
(1997)
J Geophys Res
, vol.102
, pp. 24729-24739
-
-
Stixrude, L.1
Wasserman, E.2
Cohen, R.E.3
-
101
-
-
0001159488
-
Spherical self-consistent atomic deformation model for firstprinciples energy calculations in ionic crystalline solids
-
Stokes HT, Boyer LL, Mehl MJ (1996) Spherical self-consistent atomic deformation model for firstprinciples energy calculations in ionic crystalline solids. Phys Rev B 54:7729-7736
-
(1996)
Phys Rev B
, vol.54
, pp. 7729-7736
-
-
Stokes, H.T.1
Boyer, L.L.2
Mehl, M.J.3
-
103
-
-
0030462968
-
Polymorphs of alumina predicted by first principles: Putting pressure on the ruby scale
-
Thompson KT, Wentzcovitch RM, Bukowinski MST (1996) Polymorphs of alumina predicted by first principles: Putting pressure on the ruby scale. Science 274:1880-1882
-
(1996)
Science
, vol.274
, pp. 1880-1882
-
-
Thompson, K.T.1
Wentzcovitch, R.M.2
Bukowinski, M.S.T.3
-
104
-
-
33645426115
-
Efficient pseudopotentials for plane-wave calculations
-
Troullier N, Martins JL (1991) Efficient pseudopotentials for plane-wave calculations. Phys Rev B 43:1993-2003
-
(1991)
Phys Rev B
, vol.43
, pp. 1993-2003
-
-
Troullier, N.1
Martins, J.L.2
-
105
-
-
20544463457
-
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
-
Vanderbilt D (1990) Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys Rev B 41:7892-7895
-
(1990)
Phys Rev B
, vol.41
, pp. 7892-7895
-
-
Vanderbilt, D.1
-
107
-
-
0001212266
-
Thermal properties of iron at high pressures and temperatures
-
Wasserman E, Stixrude L, Cohen RE (1996) Thermal properties of iron at high pressures and temperatures. Phys Rev B 53:8296-8309
-
(1996)
Phys Rev B
, vol.53
, pp. 8296-8309
-
-
Wasserman, E.1
Stixrude, L.2
Cohen, R.E.3
-
109
-
-
0000068098
-
Local-density-functional calculations of the pressure-induced metallization of BaSe and BaTe
-
Wei SH, Krakauer H (1985) Local-density-functional calculations of the pressure-induced metallization of BaSe and BaTe. Phys Rev Lett 55:1200-1203
-
(1985)
Phys Rev Lett
, vol.55
, pp. 1200-1203
-
-
Wei, S.H.1
Krakauer, H.2
-
111
-
-
0001476067
-
Invariant molecular dynamics approach to structural phase transitions
-
Wentzcovitch RM (1991) Invariant molecular dynamics approach to structural phase transitions. Phys Rev B 44:2358-2361
-
(1991)
Phys Rev B
, vol.44
, pp. 2358-2361
-
-
Wentzcovitch, R.M.1
-
113
-
-
0000171601
-
Ab initio molecular dynamics with variable cell shape: application to MgSiOj perovskite
-
Wentzcovitch RM, Martins JL, Price GD (1993) Ab initio molecular dynamics with variable cell shape: application to MgSiOj perovskite. Phys Rev Lett 70:3947-3950
-
(1993)
Phys Rev Lett
, vol.70
, pp. 3947-3950
-
-
Wentzcovitch, R.M.1
Martins, J.L.2
Price, G.D.3
-
116
-
-
0007187248
-
Crystal chemistry of forsterite: a first principles study
-
Wentzcovitch RM, Stixrude L (1997) Crystal chemistry of forsterite: a first principles study. Am Mineral 82:663-671
-
(1997)
Am Mineral
, vol.82
, pp. 663-671
-
-
Wentzcovitch, R.M.1
Stixrude, L.2
-
117
-
-
33645821085
-
On the interaction of electrons in metals
-
Wigner E (1934) On the interaction of electrons in metals. Phys Rev 46:1002-1011
-
(1934)
Phys Rev
, vol.46
, pp. 1002-1011
-
-
Wigner, E.1
-
118
-
-
0032560109
-
The viscosity of liquid iron at the physical conditions of the earth's core
-
Wijs GAd et al. (1998) The viscosity of liquid iron at the physical conditions of the earth's core. Nature 392:805-807
-
(1998)
Nature
, vol.392
, pp. 805-807
-
-
Wijs, G.A.1
-
119
-
-
0039185424
-
3 perovskites: implications for lower mantle composition
-
M.H. Manghnani and Y. Syono (eds) Terrapub, Tokyo
-
3 perovskites: implications for lower mantle composition. In: M.H. Manghnani and Y. Syono (eds) High Pressure Research in Mineral Physics, p 313-331 Terrapub, Tokyo
-
(1987)
High Pressure Research in Mineral Physics
, pp. 313-331
-
-
Wolf, G.H.1
Bukowinski, M.S.T.2
-
120
-
-
34250093249
-
Variational stabilization of the ionic charge densities in the electrongas theory of crystals: Applications to MgO and CaO
-
WolfGH, Bukowinski MST (1988) Variational stabilization of the ionic charge densities in the electrongas theory of crystals: Applications to MgO and CaO. Phys Chem Minerals 15:209-220
-
(1988)
Phys Chem Minerals
, vol.15
, pp. 209-220
-
-
Wolf, G.H.1
Bukowinski, M.S.T.2
-
121
-
-
0028558157
-
Synthesis and re-investigation of the elastic properties of single-crystal magnesium silicate perovskite
-
Yeganeh-Haeri A (1994) Synthesis and re-investigation of the elastic properties of single-crystal magnesium silicate perovskite. Phys Earth Planet Inter 87:111-121
-
(1994)
Phys Earth Planet Inter
, vol.87
, pp. 111-121
-
-
Yeganeh-Haeri, A.1
|