-
1
-
-
0000752158
-
Ab initio calculation of the low-frequency Raman cross section in silicon
-
Baroni, S. and Resta, R. (1986) Ab initio calculation of the low-frequency Raman cross section in silicon, Physical Review B, 33, 5969-5971.
-
(1986)
Physical Review B
, vol.33
, pp. 5969-5971
-
-
Baroni, S.1
Resta, R.2
-
2
-
-
0000111746
-
Green's-function approach to linear response in solids
-
Baroni, S., Giannozzi, P., and Testa, A. (1987) Green's-function approach to linear response in solids. Physical Review Letter, 58, 1861-1864.
-
(1987)
Physical Review Letter
, vol.58
, pp. 1861-1864
-
-
Baroni, S.1
Giannozzi, P.2
Testa, A.3
-
3
-
-
0035535380
-
Phonons and related crystal properties from density-functional perturbation theory
-
Baroni, S., de Gironcoli, S., Dal Corso, A., and Giannozzi, P. (2001) Phonons and related crystal properties from density-functional perturbation theory. Review of Modern Physics, 73, 515-562.
-
(2001)
Review of Modern Physics
, vol.73
, pp. 515-562
-
-
Baroni, S.1
De Gironcoli, S.2
Dal Corso, A.3
Giannozzi, P.4
-
4
-
-
0001386621
-
Virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites
-
Bellaiche, L. and Vanderbilt, D. (2000) Virtual crystal approximation revisited: application to dielectric and piezoelectric properties of perovskites. Physical Review B, 61, 7877-7882.
-
(2000)
Physical Review B
, vol.61
, pp. 7877-7882
-
-
Bellaiche, L.1
Vanderbilt, D.2
-
5
-
-
35348909212
-
Raman spectra and lattice dynamics of cubic gauche nitrogen
-
Caracas, R. (2007) Raman spectra and lattice dynamics of cubic gauche nitrogen, Journal of Chemical Physics, 127, 144510.
-
(2007)
Journal of Chemical Physics
, vol.127
, pp. 144510
-
-
Caracas, R.1
-
6
-
-
33750631593
-
3 perovskite and post-perovskite at high pressure
-
DOI 10.1029/2006GL025736
-
3 perovskite and post-perovskite at high pressure, Geophysical Research Letters, 33, L12S05, doi:10.1029/2006GL025736. (Pubitemid 44687746)
-
(2006)
Geophysical Research Letters
, vol.33
, Issue.12
-
-
Caracas, R.1
Cohen, R.E.2
-
7
-
-
35848945931
-
Post-perovskite phase in selected sesquioxides from density-functional calculations
-
-(2007) Post-perovskite phase in selected sesquioxides from density-functional calculations. Physical Review B, 76, 184101.
-
(2007)
Physical Review B
, vol.76
, pp. 184101
-
-
-
9
-
-
79952164809
-
Lattice dynamics and thermodynamical properties
-
Chaplot, S.L., Mittal, R., and Choudhury, N., Eds, Wiley-VCH Verlag, Weinheim
-
Caracas, R. and Gonze, X. (2010) Lattice dynamics and thermodynamical properties. In Chaplot, S.L., Mittal, R., and Choudhury, N., Eds., Thermodynamic Properties of Solids: Experiment and Modeling, p. 291-315. Wiley-VCH Verlag, Weinheim.
-
(2010)
Thermodynamic Properties of Solids: Experiment and Modeling
, pp. 291-315
-
-
Caracas, R.1
Gonze, X.2
-
10
-
-
0002750684
-
Light scattering in solids II: Basic concepts and instrumentation
-
M. Cardona and G. Güntherodt, Eds, Springer, New York
-
Cardona, M. (1982), Light scattering in solids II: Basic concepts and instrumentation. In M. Cardona and G. Güntherodt, Eds., Topics in Applied Physics, vol. 50, p. 19-168. Springer, New York.
-
(1982)
Topics in Applied Physics
, vol.50
, pp. 19-168
-
-
Cardona, M.1
-
11
-
-
77953290965
-
Quantum alchemy
-
Keinan, E. and Schechter, I., Eds., Wiley-VCH, New York
-
Cohen, M.L. (2007) Quantum alchemy. In Keinan, E. and Schechter, I., Eds., Chemistry for the 21st century, p. 247-270. Wiley-VCH, New York.
-
(2007)
Chemistry for the 21st Century
, pp. 247-270
-
-
Cohen, M.L.1
-
15
-
-
0000788950
-
Density-functional approach to nonlinear-response coefficients of solids
-
Gonze, X. and Vigneron, J.-P. (1989) Density-functional approach to nonlinear-response coefficients of solids. Physical Review B, 49, 13120-13128.
-
(1989)
Physical Review B
, vol.49
, pp. 13120-13128
-
-
Gonze, X.1
Vigneron, J.-P.2
-
16
-
-
0001677027
-
Dielectric tensor, effective charges and phonon in a-quartz by variational density-functional perturbation theory
-
Gonze, X., Allan, D.C., and Teter, M.P. (1992) Dielectric tensor, effective charges and phonon in a-quartz by variational density-functional perturbation theory. Physical Review Letters, 68, 3603-3606.
-
(1992)
Physical Review Letters
, vol.68
, pp. 3603-3606
-
-
Gonze, X.1
Allan, D.C.2
Teter, M.P.3
-
17
-
-
0001096933
-
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
-
Gonze, X. and Lee, C. (1997) Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory. Physical Review B, 55, 10355-10368.
-
(1997)
Physical Review B
, vol.55
, pp. 10355-10368
-
-
Gonze, X.1
Lee, C.2
-
18
-
-
0036827661
-
First-principles computation of material properties: The ABINIT software project
-
DOI 10.1016/S0927-0256(02)00325-7, PII S0927025602003257
-
Gonze, X., Beuken, J.-M., Caracas, R., Detraux, F., Fuchs, M., Rignanese, G.-M., Sindic, L., Verstraete, M., Zerah, G., Jollet, F., and others. (2002) First-principle computation of material properties the ABINIT software project. Computer Materials Science, 25, 478-492. (Pubitemid 35251749)
-
(2002)
Computational Materials Science
, vol.25
, Issue.3
, pp. 478-492
-
-
Gonze, X.1
Beuken, J.-M.2
Caracas, R.3
Detraux, F.4
Fuchs, M.5
Rignanese, G.-M.6
Sindic, L.7
Verstraete, M.8
Zerah, G.9
Jollet, F.10
Torrent, M.11
Roy, A.12
Mikami, M.13
Ghosez, Ph.14
Raty, J.-Y.15
Allan, D.C.16
-
19
-
-
20144367100
-
A brief introduction to the ABINIT software package
-
DOI 10.1524/zkri.220.5.558.65066
-
Gonze, X., Rignanese, G.-M., Verstraete, M., Beuken, J.-M., Pouillon, Y., Caracas, R., Jollet, F., Torrent, M., Zerah, G., Mikami, M., and others. (2005a) A brief introduction to the ABINIT software package. Zeitschrift für Kristallographie, 220, 558-562. (Pubitemid 40778240)
-
(2005)
Zeitschrift fur Kristallographie
, vol.220
, Issue.5-6
, pp. 558-562
-
-
Gonze, X.1
Rignanese, G.-M.2
Verstraete, M.3
Beuken, J.-M.4
Pouillon, Y.5
Caracas, R.6
Jollet, F.7
Torrent, M.8
Zerah, G.9
Mikami, M.10
Ghosez, P.11
Veithen, M.12
Raty, J.-Y.13
Olevano, V.14
Bruneval, F.15
Reining, L.16
Godby, R.17
Onida, G.18
Hamann, D.R.19
Allan, D.C.20
more..
-
20
-
-
20144382232
-
First-principle studies of the lattice dynamics of crystals, and related properties
-
DOI 10.1524/zkri.220.5.458.65077
-
Gonze, X., Rignanese, G.-M., and Caracas, R. (2005b) First-principles studies of the lattice dynamics of crystals, and related properties. Zeitschrift für Kristallographie, 220, 458-472. (Pubitemid 40778231)
-
(2005)
Zeitschrift fur Kristallographie
, vol.220
, Issue.5-6
, pp. 458-472
-
-
Gonze, X.1
Rignanese, G.-M.2
Caracas, R.3
-
21
-
-
70449533121
-
ABINIT: First-principles approach to material and nanosystem properties
-
Gonze, X., Amadon, B., Anglade, P.-M., Beuken, J.-M., Bottin, F., Boulanger, P., Bruneval, F., Caliste, D., Caracas, R., Côté, M., and others. (2009) ABINIT: First-principles approach to material and nanosystem properties. Computer Physics Communications, 180, 2582-2615.
-
(2009)
Computer Physics Communications
, vol.180
, pp. 2582-2615
-
-
Gonze, X.1
Amadon, B.2
Anglade, P.-M.3
Beuken, J.-M.4
Bottin, F.5
Boulanger, P.6
Bruneval, F.7
Caliste, D.8
Caracas, R.9
Côté, M.10
-
22
-
-
15444379500
-
Metric tensor formulation of strain in density-functional perturbation theory
-
Hamann, D., Wu, X., Rabe, K.M., and Vanderbilt, D. (2005) Metric tensor formulation of strain in density-functional perturbation theory. Physical Review B, 71, 035117.
-
(2005)
Physical Review B
, vol.71
, pp. 035117
-
-
Hamann, D.1
Wu, X.2
Rabe, K.M.3
Vanderbilt, D.4
-
24
-
-
34347393110
-
Raman and infrared spectra of multiferroic bismuth ferrite from first-principles
-
Hermet, P., Goffinet, M., Kreisel, J., and Ghosez, Ph. (2007) Raman and infrared spectra of multiferroic bismuth ferrite from first-principles. Physical Review B, 75, 220102(R).
-
(2007)
Physical Review B
, vol.75
-
-
Hermet, P.1
Goffinet, M.2
Kreisel, J.3
Ghosez, Ph.4
-
25
-
-
10644250257
-
Inhomogeneous electron gas
-
Hohenberg, P. and Kohn, W. (1964) Inhomogeneous electron gas. Physical Review, 136, B864-B871.
-
(1964)
Physical Review
, vol.136
-
-
Hohenberg, P.1
Kohn, W.2
-
27
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
Kohn, W. and Sham, L.J. (1965) Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133-A1138.
-
(1965)
Physical Review
, vol.140
-
-
Kohn, W.1
Sham, L.J.2
-
29
-
-
1842816907
-
Special points for Brillouin-zone integrations
-
Monkhorst, H.J. and J.D. Pack. (1976) Special points for Brillouin-zone integrations. Physical Review B, 13, 5188-5192.
-
(1976)
Physical Review B
, vol.13
, pp. 5188-5192
-
-
Monkhorst, H.J.1
Pack, J.D.2
-
30
-
-
0000235447
-
The definition of a mineral
-
Nickel, E.H. (1995) The definition of a mineral. Canadian Mineralogist, 33, 689-690.
-
(1995)
Canadian Mineralogist
, vol.33
, pp. 689-690
-
-
Nickel, E.H.1
-
31
-
-
11944256577
-
Iterative minimization techniques for ab initio total-energy calculations: Molecular dynamics and conjugate gradients
-
Payne, M.C., Teter, M.P., Allan, D.C., Arias, T.A., and Joannopoulos, J.D. (1992) Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Reviews of Modern Physics, 64, 1045-1097.
-
(1992)
Reviews of Modern Physics
, vol.64
, pp. 1045-1097
-
-
Payne, M.C.1
Teter, M.P.2
Allan, D.C.3
Arias, T.A.4
Joannopoulos, J.D.5
-
32
-
-
0001668590
-
Rayleigh-Streuung und Raman-Effekt
-
G. Marx, Ed, Akademische, Frankfurt-Main, Germany
-
Placzek, G. (1934), Rayleigh-Streuung und Raman-Effekt. In G. Marx, Ed., Handbuch der Radiologie, vol. 6, p. 205-374. Akademische, Frankfurt-Main, Germany.
-
(1934)
Handbuch der Radiologie
, vol.6
, pp. 205-374
-
-
Placzek, G.1
-
34
-
-
20144375330
-
First-principles codes for computational crystallography in the Quantum-ESPRESSO package
-
DOI 10.1524/zkri.220.5.574.65062
-
Scandolo, S., Giannozzi, P., Cavazzoni, C., de Gironcoli, S., Pasquarello, A., and Baroni, S. (2005) First-principles codes for computational crystallography in the Quantum-ESPRESSO package. Zeitschrift für Kristallographie, 220, 574-579. (Pubitemid 40778244)
-
(2005)
Zeitschrift fur Kristallographie
, vol.220
, Issue.5-6
, pp. 574-579
-
-
Scandolo, S.1
Giannozzi, P.2
Cavazzoni, C.3
De Gironcoli, S.4
Pasquarello, A.5
Baroni, S.6
-
35
-
-
0001608014
-
Additional condition for transferability in pseudopotentials
-
Teter, M. (1993) Additional condition for transferability in pseudopotentials, Physical Review B, 48, 5031-5041.
-
(1993)
Physical Review B
, vol.48
, pp. 5031-5041
-
-
Teter, M.1
-
36
-
-
33645426115
-
Efficient pseudopotentials for plane-wave calculations
-
Troullier, N. and Martins, J.L. (1991) Efficient pseudopotentials for plane-wave calculations. Physical Review B, 43, 1993-2006.
-
(1991)
Physical Review B
, vol.43
, pp. 1993-2006
-
-
Troullier, N.1
Martins, J.L.2
-
37
-
-
20144361848
-
Non-linear optical susceptibilities, Raman efficiencies and electrooptic tensors from first-principles density functional perturbation theory
-
Veithen, M., Gonze, X., and Ghosez, Ph. (2005) Non-linear optical susceptibilities, Raman efficiencies and electrooptic tensors from first-principles density functional perturbation theory. Physical Review B, 71, 125107.
-
(2005)
Physical Review B
, vol.71
, pp. 125107
-
-
Veithen, M.1
Gonze, X.2
Ghosez, Ph.3
-
38
-
-
54949115060
-
X-ray induced synthesis of 8H diamond
-
Wang, Z., Zhao, Y., Zha, C.-s., Xue, Q., Downs, R.T., Duan, R.G., Caracas, R., and Liao, X. (2008) X-Ray Induced Synthesis of 8H Diamond. Advanced Materials, 20, 3303-3307.
-
(2008)
Advanced Materials
, vol.20
, pp. 3303-3307
-
-
Wang, Z.1
Zhao, Y.2
Zha, C.-S.3
Xue, Q.4
Downs, R.T.5
Duan, R.G.6
Caracas, R.7
Liao, X.8
|