Self-Consistent Theory of the Electronic Structure of Inversion Layers. I. A New Method Using the Modified Local Density Approximation

ABSTRACTThe prospect of lattice structure and ferroelectricity of SnTiO3 have been studied by first-principles calculations within local density approximation. The results showed that the SnTiO3 has the minimum total energy within almost tetragonal perovskite structure of a=b=3.80 Å, c=4.09 Å. The calculated electronic structure of SnTiO3 resembles that of PbTiO3 because the Ti 3d states, Sn 5s and 5p states hybridize with the O 2p orbitals. The moment of spontaneous polarization of SnTiO3 was estimated as 73 μ C/cm2, which is as large as that of PbTiO3.

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Electronic structure of spheroidal metal containing carbon shells: study of the LaC60 and C60 clusters and their ions within the local density approximation

Zeitschrift für Physik D ◽

10.1007/bf01426978 ◽

1989 ◽

Vol 12 (1-4) ◽

pp. 387-390 ◽

Cited By ~ 47

Author(s):

A. Ros�n ◽

B. W�stberg

Keyword(s):

Electronic Structure ◽

Local Density Approximation ◽

Local Density ◽

Density Approximation

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Electronic Structure of Doped Buckminsterfullerene

MRS Proceedings ◽

10.1557/proc-270-141 ◽

1992 ◽

Vol 270 ◽

Cited By ~ 4

Author(s):

Arne RosÉn ◽

Daniel Östling

Keyword(s):

Electronic Structure ◽

Local Density Approximation ◽

Local Density ◽

Molecular Cluster ◽

Density Approximation ◽

Doped Semiconductors ◽

Cluster Calculations ◽

Donor And Acceptor ◽

Homo And Lumo ◽

Occupied Level

ABSTRACTMolecular cluster calculations within the local density approximation have been performed in a study of the electronic structure of the C60 molecule - “Buckminsterfullerene” doped with K, B and N. Calculations for the KC60 molecule, with the K atom located at the centre of the cage as well as at different positions inside or outside the cage, show how the valence 4s electron is transferred to the LUMO state of the bare C60 molecule. Doping with a B or N atom located at the centre of the cage creates a molecule with a partly occupied level of 2p character in the HOMO and LUMO gap, similar to donor and acceptor levels in the band gap of traditionally doped semiconductors. Doping by substitution of one or two of the carbon atoms in the cage with X = B or N, as modelled with the C59 X1 or C58X2 clusters, gives a different structure with a splitting of the HOMO and LUMO levels in the pure C60 molecule and with the creation of acceptor and donor levels with the substitution of B and N, respectively.

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CHEMISORPTION OF O2 AND CO ON COPPER CLUSTERS

Surface Review and Letters ◽

10.1142/s0218625x96001248 ◽

1996 ◽

Vol 03 (01) ◽

pp. 687-693 ◽

Cited By ~ 7

Author(s):

HENRIK GRÖNBECK ◽

ARNE ROSÉN

Keyword(s):

Charge Transfer ◽

Local Density Approximation ◽

Size Dependence ◽

Local Density ◽

Wave Functions ◽

Density Approximation ◽

Copper Clusters ◽

Self Consistent ◽

Stable Product ◽

Transfer Mechanisms

The initial chemisorption of O 2 and CO on small copper clusters in the range from six to nine atoms has been investigated using a self-consistent jellium description of the clusters. The calculations were performed within the local-density approximation expanding the wave functions in a linear combination of atomic and spherical jellium orbitals. The results indicate a strong size dependence in the chemisorption energies. O 2 was found to be most strongly bound to the Cu 9 cluster while COCu 6 was the most stable product in the case of CO chemisorption. The observations are consistent with experiments and the underlying reasons were traced to differences in cluster-adsorbate hybridization and charge-transfer mechanisms.

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