-
1
-
-
3843069526
-
Magnetic moments of iron clusters with 25 to 700 atoms and their dependence on temperature
-
I.M.L. Billas, J.A Becker, A. Châtelain, and W. A. de Beer, Magnetic moments of iron clusters with 25 to 700 atoms and their dependence on temperature, Phys. Rev. Lett. 71 4067-4070(1993).
-
(1993)
Phys. Rev. Lett
, vol.71
, pp. 4067-4070
-
-
Billas, I.M.L.1
Becker, J.A.2
Châtelain, A.3
De Beer, W.A.4
-
2
-
-
0031119888
-
Magnetism of Fe, Co and Xi clusters in molecular beams
-
I.M.L. Billas, A. Châtelain, and W.A. de Hcer, Magnetism of Fe, Co and Xi clusters in molecular beams, J. Magn. Magn. Mater. 168 64-84(1997).
-
(1997)
J. Magn. Magn. Mater
, vol.168
, pp. 64-84
-
-
Billas, I.M.L.1
Châtelain, A.2
De Hcer, W.A.3
-
3
-
-
0019035264
-
EXAFS study of iron monomers and dimers isolated in solid argon
-
P.A. Montano and G.K. Shenoy, EXAFS study of iron monomers and dimers isolated in solid argon, Solid State Commun. 35 53-56(1980).
-
(1980)
Solid State Commun
, vol.35
, pp. 53-56
-
-
Montano, P.A.1
Shenoy, G.K.2
-
4
-
-
0001075346
-
Extended x-ray-absorption-fine-structure study of small Fe molecules isolated in solid neon
-
H. Purdum, P.A. Montano, and G.K. Shenoy, Extended x-ray-absorption-fine-structure study of small Fe molecules isolated in solid neon, Phys. Rev. B 25 4412-4417(1982).
-
(1982)
Phys. Rev. B
, vol.25
, pp. 4412-4417
-
-
Purdum, H.1
Montano, P.A.2
Shenoy, G.K.3
-
7
-
-
0001928286
-
A study of the low-lying electronic states of Pe2 and Co-j by negative ion phot.Oelectron spectroscopy
-
2 and Co-j by negative ion phot.oelectron spectroscopy., j. Chem. Phys.85 51-55(1986).
-
(1986)
J. Chem. Phys
, vol.85
, pp. 51-55
-
-
Leopold, D.G.1
Lineberger, W.C.2
-
9
-
-
0001606178
-
Photoionization spectra and electronic structure of small iron clusters
-
E.A. Rohlling, D.M. Cox, A. Kaldor, and K.H. Johnson, Photoionization spectra and electronic structure of small iron clusters, J. Chem. Phys. 81 3846-3851(1984).
-
(1984)
J. Chem. Phys
, vol.81
, pp. 3846-3851
-
-
Rohlling, E.A.1
Cox, D.M.2
Kaldor, A.3
Johnson, K.H.4
-
10
-
-
0001267465
-
Chemical probes of metal cluster ionization potentials
-
E.K. Parks, T.D. Klots, and S.L. Riley, Chemical probes of metal cluster ionization potentials, J. Chem. Phys. 92 3813-3826(1990).
-
(1990)
J. Chem. Phys
, vol.92
, pp. 3813-3826
-
-
Parks, E.K.1
Klots, T.D.2
Riley, S.L.3
-
11
-
-
0000625817
-
Photoionization studies of transition metal clusters: Ionization potentials for Fen and Con
-
n. J. Chem. Phys. 93 1533-1539(1990).
-
(1990)
J. Chem. Phys
, vol.93
, pp. 1533-1539
-
-
Yang, S.1
Knickelbein, M.B.2
-
12
-
-
36449000598
-
Photoelectron spectroscopy of size-selected transition metal clusters: Fcy.N = 3-24
-
L.S. Wang, H.S. Cheng, and J. Fan, Photoelectron spectroscopy of size-selected transition metal clusters: Fcy.n = 3-24, J. Che.m. Phys. 102 9180-9493(1995).
-
(1995)
J. Che.M. Phys
, vol.102
, pp. 9180-9493
-
-
Wang, L.S.1
Cheng, H.S.2
Fan, J.3
-
13
-
-
0034548621
-
Probing the electronic structure of iron clusters using phot.Oelectron spectroscopy
-
L.S. Wang, X. Li, and H.F. Zhang, Probing the electronic structure of iron clusters using phot.oelectron spectroscopy, Chem. Phys. 262 53-63(2000).
-
(2000)
Chem. Phys
, vol.262
, pp. 53-63
-
-
Wang, L.S.1
Li, X.2
Zhang, H.F.3
-
14
-
-
10644250257
-
Inhomogeneous electron gas
-
P. Hohenberg and W. Kohn, Inhomogeneous electron gas, Phys. Rev. 136 B864-B871(1964).
-
(1964)
Phys. Rev
, vol.136
, pp. B864-B871
-
-
Hohenberg, P.1
Kohn, W.2
-
15
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
W. Kohn and L.J. Sham, Self-consistent equations including exchange and correlation effects Phys. Rev. 140 A1133-A1138(1965).
-
(1965)
Phys. Rev
, vol.140
, pp. A1133-A1138
-
-
Kohn, W.1
Sham, L.J.2
-
16
-
-
3242884813
-
Kohn-Shani density-functional study of low-lying states of the iron clusters Fen+ /Fen/Fen- (N = 1 - 4)
-
− (n = 1 - 4), Phys. Rev. B 66 155425(2003).
-
(2003)
Phys. Rev. B
, vol.66
, pp. 155425
-
-
Chrétien, S.1
Salahub, D.R.2
-
17
-
-
0141903394
-
Electron affinities, ionization energies, and fragmentation energies of Fen Clusters (N = 2-6): A density functional theory study
-
n Clusters (n = 2-6): A density functional theory study, j. Phys. Chem. A 107 7013-7023(2003).
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 7013-7023
-
-
Gutscv, G.L.1
Bauschlicher, C.W.2
-
18
-
-
85056031863
-
Structure and magnetism in iron clusters
-
(Eds: S.N. Sahu and P.K. Choudhury), Xova Science, New York, in print
-
G. Rollmann, S. Sahoo, and P. Entel, Structure and magnetism in iron clusters (Eds: S.N. Sahu and P.K. Choudhury), Proc. Indo-US Workshop ‘'Nanoscale Materials: From Science to Technology”, Xova Science, New York, 2005, in print.
-
(2005)
Proc. Indo-Us Workshop ‘'Nanoscale Materials: From Science to Technology”
-
-
Rollmann, G.1
Sahoo, S.2
Entel, P.3
-
19
-
-
0000588956
-
S tability of polyatomic molecules in degenerate electronic states. I. Orbital degeneracy
-
H.A. Jalin and E. Teller, S tability of polyatomic molecules in degenerate electronic states. I. Orbital degeneracy. Proc. Roy. Soc. (London) A161 220-235(1937).
-
(1937)
Proc. Roy. Soc. (London)
, vol.A161
, pp. 220-235
-
-
Jalin, H.A.1
Teller, E.2
-
20
-
-
0000259872
-
The role of the Jahn-Teller distortions on the structural, binding, and magnetic properties of small Fe„ clusters, n ≤ 7
-
M. Castro, The role of the Jahn-Teller distortions on the structural, binding, and magnetic properties of small Fe„ clusters, n ≤ 7, Int. J. Quantum Chem. 64 223-230(1997).
-
(1997)
Int. J. Quantum Chem
, vol.64
, pp. 223-230
-
-
Castro, M.1
-
21
-
-
0034312624
-
Fully unconstrained noncollinear magnetism within the projector augmented-wave method
-
D. Hobbs, G. Kresse, and J. Hafner, Fully unconstrained noncollinear magnetism within the projector augmented-wave method, Phys. lieu. B 62 11556-11570(2000).
-
(2000)
Phys. Lieu. B
, vol.62
, pp. 11556-11570
-
-
Hobbs, D.1
Kresse, G.2
Hafner, J.3
-
22
-
-
11444270350
-
Structural and magnetic properties of Fe-Xi dusters.’
-
G. Rollmann, S. Sahoo, and P. Entel, Structural and magnetic properties of Fe-Xi dusters.’ Phys. Status Solidi A 201 3263-3270(2004).
-
(2004)
Phys. Status Solidi A
, vol.201
, pp. 3263-3270
-
-
Rollmann, G.1
Sahoo, S.2
Entel, P.3
-
23
-
-
28444483509
-
Competing structural and magnetic, effects in small iron clusters
-
G. Rollmann, P. Entel, and S. Sahoo, Competing structural and magnetic, effects in small iron clusters, Cornput. Mater. Sei. 35 275-278(2005).
-
(2005)
Cornput. Mater. Sei
, vol.35
, pp. 275-278
-
-
Rollmann, G.1
Entel, P.2
Sahoo, S.3
-
25
-
-
0000732180
-
Density-functional calculations for small iron clusters: Fen, Fen+, and Fen for n ≤ 5
-
n for n ≤ 5, Phys. Rev. B 49 11842-11852(1994).
-
(1994)
Phys. Rev. B
, vol.49
, pp. 11842-11852
-
-
Castro, M.1
Salahub, D.R.2
-
26
-
-
0000242945
-
Structure and spin in small iron clusters
-
P. Ballone and R.O. Jones, Structure and spin in small iron clusters, Chem. Phys. Lett. 233 632-638(1995).
-
(1995)
Chem. Phys. Lett
, vol.233
, pp. 632-638
-
-
Ballone, P.1
Jones, R.O.2
-
27
-
-
0031555994
-
Structure, bonding, and magnetism of small Fen, Con, and Nin clusters, n ≤ 5
-
n clusters, n ≤ 5, Chem. Phys. Lett. 271 133-142(1997).
-
(1997)
Chem. Phys. Lett
, vol.271
, pp. 133-142
-
-
Castro, M.1
Jantorski, C.2
Salahub, D.R.3
-
28
-
-
0001029098
-
Fully unconstrained approach to noncollinear magnetism: Application to small Fe clusters
-
T. Oda, A. Pasquarello, and R. Car, Fully unconstrained approach to noncollinear magnetism: application to small Fe clusters, Phys. Rev. Lett. 80 3622-3625(1998).
-
(1998)
Phys. Rev. Lett
, vol.80
, pp. 3622-3625
-
-
Oda, T.1
Pasquarello, A.2
Car, R.3
-
29
-
-
0034906858
-
Density-functional calculations of the structures, binding energies, and magnetic moments of Fe clusters with 2 to 17 atoms
-
O. Dieguez et al, Density-functional calculations of the structures, binding energies, and magnetic moments of Fe clusters with 2 to 17 atoms, Phys. Rev. B 63 205407(2001).
-
(2001)
Phys. Rev. B
, vol.63
, pp. 205407
-
-
Dieguez, O.1
-
30
-
-
0042343791
-
Supported Fe nanoclusters: Evolution of magnetic properties with cluster size
-
Z. Sljivancanin and A. Pasquarello, Supported Fe nanoclusters: evolution of magnetic properties with cluster size, Phys. Rev. Lett. 90 247202(2003).
-
(2003)
Phys. Rev. Lett
, vol.90
, pp. 247202
-
-
Sljivancanin, Z.1
Pasquarello, A.2
-
31
-
-
0001437693
-
Band theory and Mott insulators: Hubbard U instead of Stoner I
-
V.I. Anisimov, J. Zaanen, and O.K. Andersen, Band theory and Mott insulators: Hubbard U instead of Stoner I, Phys. Rev. B 44 943-954(1991).
-
(1991)
Phys. Rev. B
, vol.44
, pp. 943-954
-
-
Anisimov, V.I.1
Zaanen, J.2
Andersen, O.K.3
-
32
-
-
0001486791
-
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
-
S.L. Dudarev, G.A. Botton, and S.Y. Savrasov, C.J. Humphreys, and A.P. Sutton, Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study, Phys. Rev. B 57 1505-1509(1998).
-
(1998)
Phys. Rev. B
, vol.57
, pp. 1505-1509
-
-
Dudarev, S.L.1
Botton, G.A.2
Savrasov, S.Y.3
Humphreys, C.J.4
Sutton, A.P.5
-
33
-
-
45849154813
-
First-principles calculation of the structure and magnetic phases of hematite
-
G. Rollmann, A. Rohrbach, P. Entel, and J. Hafner, First-principles calculation of the structure and magnetic phases of hematite, Phys. Rev. B 69 165107(2004).
-
(2004)
Phys. Rev. B
, vol.69
, pp. 165107
-
-
Rollmann, G.1
Rohrbach, A.2
Entel, P.3
Hafner, J.4
-
34
-
-
0037036006
-
Confirmation of and 9Σ9- and 8Σu- ground states of Fe2 and Fe2- by CASSCF/MRCI
-
− by CASSCF/MRCI, Chem. Phys. Lett. 358 442-448(2002).
-
(2002)
Chem. Phys. Lett
, vol.358
, pp. 442-448
-
-
Hiibner, O.1
Sauer, J.2
-
35
-
-
0037679952
-
Can all of the Fe2 experimental results be explained?
-
C. W. Bauschlicher, Jr. and A. Ricca, Can all of the Fe2 experimental results be explained?, Mol. Phys. 101 93-98(2003).
-
(2003)
Mol. Phys
, vol.101
, pp. 93-98
-
-
Bauschlicher, C.W.1
Ricca, A.2
-
36
-
-
33645898818
-
Accurate and simple analytic representation of the clectron-gas correlation energy
-
J.P. Pcrdew and Y. Wang, Accurate and simple analytic representation of the clectron-gas correlation energy, Phys. Rev. B 45 13244-13249(1992).
-
(1992)
Phys. Rev. B
, vol.45
, pp. 13244-13249
-
-
Pcrdew, J.P.1
Wang, Y.2
-
37
-
-
25744460922
-
Projector augmcnted-wave method
-
P.E. Blöchl, Projector augmcnted-wave method, Phys. Rev. B 50 17953-17979(1994).
-
(1994)
Phys. Rev. B
, vol.50
, pp. 17953-17979
-
-
Blöchl, P.E.1
-
38
-
-
0011236321
-
From ultrasoft, pseudopotentials to the projector augmented-wave method
-
G. Kresse and D. Joubert, From ultrasoft, pseudopotentials to the projector augmented-wave method, Phys. Rev. B 59 1758-1775(1999).
-
(1999)
Phys. Rev. B
, vol.59
, pp. 1758-1775
-
-
Kresse, G.1
Joubert, D.2
-
39
-
-
2442537377
-
Efficient iterative schemes for ab initio total-energy calculations using a plane wave basis set
-
G. Kresse and J. Furthmiiller, Efficient iterative schemes for ab initio total-energy calculations using a plane wave basis set, Phys. Rev. B 54 11169-11186(1996).
-
(1996)
Phys. Rev. B
, vol.54
, pp. 11169-11186
-
-
Kresse, G.1
Furthmiiller, J.2
-
40
-
-
0030190741
-
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
-
G. Kresse and J. Furthmiiller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comput. Mater. Set. 6 15-50(1996).
-
(1996)
Comput. Mater. Set
, vol.6
, pp. 15-50
-
-
Kresse, G.1
Furthmiiller, J.2
|