-
5
-
-
0000792771
-
Theoretical interpretation of Mössbauer spectra of tin-119 compounds
-
Männing V and Grodzicki M 1986 Theoretical interpretation of Mössbauer spectra of tin-119 compounds Theor. Chim. Acta 70 189-202
-
(1986)
Theor. Chim. Acta
, vol.70
, Issue.3
, pp. 189-202
-
-
Männing, V.1
Grodzicki, M.2
-
6
-
-
8744305897
-
Mössbauer isomer shift calibration of tin-119 using pseudopotential and xα SW calculations
-
Winkler W, Vetter R and Hartmann E 1987 Mössbauer isomer shift calibration of tin-119 using pseudopotential and xα SW calculations Chem. Phys. 114 347-58
-
(1987)
Chem. Phys.
, vol.114
, Issue.3
, pp. 347-358
-
-
Winkler Vetter, W.R.1
Hartmann, E.2
-
8
-
-
4243437869
-
2 single crystals
-
2 single crystals Phys. Rev. B 50 13355-63
-
(1994)
Phys. Rev.
, vol.50
, Issue.18
, pp. 13355-13363
-
-
Steiner, M.1
Al, E.2
-
9
-
-
0001587358
-
Lattice dynamics and hyperfine interactions in ZnO and ZnSe at high external pressures
-
Karzel H et al 1996 Lattice dynamics and hyperfine interactions in ZnO and ZnSe at high external pressures Phys. Rev. B 53 11425-38 (Pubitemid 126837122)
-
(1996)
Physical Review B-Condensed Matter
, vol.53
, Issue.17
, pp. 11425-11438
-
-
Karzel, H.1
Potzel, W.2
Kofferlein, M.3
Schiessl, W.4
Steiner, M.5
Killer, U.6
Kalvius, G.M.7
Mitchell, D.W.8
Das, T.P.9
Blaha, P.10
Schwarz, K.11
Pasternak, M.P.12
-
10
-
-
4043112472
-
Electronic topological transition in zinc metal at high external pressure
-
Steiner M, Potzel W, Karzel H, Schiessl W, Köfferlein M, Kalvius GM and Blaha P 1996 Electronic topological transition in zinc metal at high external pressure J. Phys.: Condens. Matter 8 3581-99 (Pubitemid 126553401)
-
(1996)
Journal of Physics Condensed Matter
, vol.8
, Issue.20
, pp. 3581-3599
-
-
Steiner, M.1
Potzel, W.2
Karzel, H.3
Schiessl, W.4
Kofferlein, M.5
Kalvius, G.M.6
Blaha, P.7
-
12
-
-
24944523087
-
First principles calculations of Mössbauer spectra of intermetallic anodes for lithium-ion batteries
-
Lippens PE, Jumas J-C and Olivier-Fourcade J 2004 First principles calculations of Mössbauer spectra of intermetallic anodes for lithium-ion batteries Hyperfine Interact. 156/157 327-33
-
(2004)
Hyperfine Interact.
, vol.156-157
, Issue.1-4
, pp. 327-333
-
-
Lippens Jumas Pe, J.-C.1
Olivier-Fourcade, J.2
-
13
-
-
0034900588
-
All-electron magnetic response with pseudopotentials: NMR chemical shifts
-
Pickard CJ and Mauri F 2001 All-electron magnetic response with pseudopotentials: NMR chemical shifts Phys. Rev. B 63 245101
-
(2001)
Phys. Rev.
, vol.63
, Issue.24
, pp. 245101
-
-
Pickard, C.J.1
Mauri, F.2
-
14
-
-
0037396741
-
Relativistic nuclear magnetic resonance chemical shifts of heavy nuclei with pseudopotentials and the zeroth-order regular approximation
-
Yates J R, Pickard C J, Mauri F and Payne MC 2003 Relativistic nuclear magnetic resonance chemical shifts of heavy nuclei with pseudopotentials and the zeroth-order regular approximation J. Chem. Phys. 118 5746-53
-
(2003)
J. Chem. Phys.
, vol.118
, Issue.13
, pp. 5746-5753
-
-
Yates Pickard Mauri, J.C.R.J.F.1
Payne, M.C.2
-
15
-
-
34347399805
-
Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials
-
Yates JR, Pickard CJ and Mauri F 2007 Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials Phys. Rev. B 76 024401
-
(2007)
Phys. Rev.
, vol.76
, Issue.2
, pp. 024401
-
-
Yates Jr Pickard, C.J.1
Mauri, F.2
-
17
-
-
58449112996
-
First principles calculation of electric field gradients in metals, semiconductors and insulators
-
Zwanziger JW and Torrent M 2008 First principles calculation of electric field gradients in metals, semiconductors and insulators Appl. Magn. Reson. 33 447-56
-
(2008)
Appl. Magn. Reson.
, vol.33
, Issue.4
, pp. 447-456
-
-
Zwanziger, J.W.1
Torrent, M.2
-
18
-
-
25744460922
-
Projector-augmented wave method
-
Blöchl PE 1994 Projector-augmented wave method Phys. Rev. B 50 17953
-
(1994)
Phys. Rev.
, vol.50
, Issue.24
, pp. 17953
-
-
Blöchl, P.E.1
-
19
-
-
0011236321
-
From ultrasoft pseudopotentials to the projector augmented-wave method
-
Kresse G and Joubert D 1999 From ultrasoft pseudopotentials to the projector augmented-wave method Phys. Rev. B 59 1758-75
-
(1999)
Phys. Rev.
, vol.59
, Issue.3
, pp. 1758-1775
-
-
Kresse, G.1
Joubert, D.2
-
20
-
-
40249084164
-
Implementation of the projector-augmented wave method in the abinit code: Application to the study of iron under pressure
-
Torrent M, Jollet F, Bottin F, Zérah G and Gonze X 2008 Implementation of the projector-augmented wave method in the abinit code: application to the study of iron under pressure Comput. Mater. Sci. 42 337-51
-
(2008)
Comput. Mater. Sci.
, vol.42
, Issue.2
, pp. 337-351
-
-
Torrent, M.1
Jollet, F.2
Bottin, F.3
Zérah, G.4
Gonze, X.5
-
21
-
-
0036827661
-
First-principles computation of material properties: The ABINIT software project
-
DOI 10.1016/S0927-0256(02)00325-7, PII S0927025602003257
-
Gonze X et al 2002 First-principles computation of material properties: the ABINIT software project Comput. Mater. Sci. 25 478-92 (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
-
22
-
-
0035871363
-
A projector augmented wave (PAW) code for electronic structure calculations, Part I: Atompaw for generating atom-centered functions
-
Holzwarth NAW, Tackett AR and Matthews GE 2001 A projector augmented wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions Comput. Phys. Commun. 135 329-47
-
(2001)
Comput. Phys. Commun.
, vol.135
, Issue.3
, pp. 329-347
-
-
Holzwarth Naw Tackett, A.R.1
Matthews, G.E.2
-
23
-
-
4243943295
-
Generalized gradient approximation made simple
-
Perdew JP, Burke K and Ernzerhof M 1996 Generalized gradient approximation made simple Phys. Rev. Lett. 77 3865-8 (Pubitemid 126631804)
-
(1996)
Physical Review Letters
, vol.77
, Issue.18
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
24
-
-
1842816907
-
Special points for Brillouin-zone integrations
-
Monkhorst HJ and Pack JD 1976 Special points for Brillouin-zone integrations Phys. Rev. B 13 5188-92
-
(1976)
Phys. Rev.
, vol.13
, Issue.12
, pp. 5188-5192
-
-
Monkhorst, H.J.1
Pack, J.D.2
-
28
-
-
0001084315
-
First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm
-
Gonze X C 1997 First-principles responses of solids to atomic displacements and homogeneous electric fields: implementation of a conjugate gradient algorithm Phys. Rev. B 55 10337-54 (Pubitemid 127482169)
-
(1997)
Physical Review B - Condensed Matter and Materials Physics
, vol.55
, Issue.16
, pp. 10337-10354
-
-
Gonze, X.1
-
29
-
-
0001096933
-
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
-
Gonze XC and Lee C 1997 Dynamical matrices, Born effective charges, dielectric permittivity tensors and interatomic force constants from density-functional perturbation theory Phys. Rev. B 55 10355-68 (Pubitemid 127482170)
-
(1997)
Physical Review B - Condensed Matter and Materials Physics
, vol.55
, Issue.16
, pp. 10355-10368
-
-
Gonze, X.1
Lee, C.2
-
33
-
-
10844272478
-
High-pressure X-ray structural study of BeO and ZnO to 200 GPa
-
DOI 10.1002/pssb.200405247
-
Mori Y, Niiya N, Ukegawa K, Mizuno T, Takarabe K and Ruoff AL 2004 High-pressure x-ray structural study of BeO and ZnO to 200 GPa Phys. Status Solidi b 241 3198-202 (Pubitemid 40004354)
-
(2004)
Physica Status Solidi (B) Basic Research
, vol.241
, Issue.14
, pp. 3198-3202
-
-
Mori, Y.1
Niiya, N.2
Ukegawa, K.3
Mizuno, T.4
Takarabe, K.5
Ruoff, A.L.6
-
34
-
-
0018680513
-
STRUCTURE PARAMETERS AND POLARITY OF THE WURTZITE TYPE COMPOUNDS SiC-2H AND ZnO.
-
DOI 10.1016/0038-1098(79)90754-3
-
Schulz H and Thiemann KH 1979 Structure parameters and polarity of the wurtzite-type compounds Solid State Commun. 32 783-5 (Pubitemid 10452608)
-
(1979)
Solid State Communications
, vol.32
, Issue.9
, pp. 783-785
-
-
Schulz Heinz1
Thiemann, K.H.2
-
35
-
-
0040523455
-
An electron density residual study of zinc oxide
-
DOI 10.1006/jssc.1996.0095
-
Sawada H, Wang R P and Sleight A W 1996 An electron density residual study of zinc oxide J. Solid State Chem. 122 148-50 (Pubitemid 126315790)
-
(1996)
Journal of Solid State Chemistry
, vol.122
, Issue.1
, pp. 148-150
-
-
Sawada, H.1
Wang, R.2
Sleight, A.W.3
-
36
-
-
56149127229
-
Year-2008 nuclear quadrupole moments
-
Pyykkö P 2008 Year-2008 nuclear quadrupole moments Mol. Phys. 106 1965-74
-
(2008)
Mol. Phys.
, vol.106
, Issue.16
, pp. 1965-1974
-
-
Pyykkö, P.1
|