7,240 research outputs found
Do the A4c60 Fullerides Have a Broken-Symmetry Ground State?
Band theory predicts both K3C60 and K4C60 to be metals; various experimental
probes show that while K3C60 is indeed metallic, K4C60 appears to be
insulating. The standard view of this apparent failure of the single-particle
picture is that electron correlation is predominant. We describe an alternative
scenario, motivated on theoretical grounds, which invokes a spin- or
charge-density-wave state to explain the observed insulating behavior.Comment: 9 pages + 3 figures, REVTeX 3.
Electronic Structure of Superconducting Ba6c60
We report the results of first-principles electronic-structure calculations
for superconducting Ba6C60. Unlike the A3C60 superconductors, this new compound
shows strong Ba-C hybridization in the valence and conduction regions, mixed
covalent/ionic bonding character, partial charge transfer, and insulating
zero-gap band structure.Comment: 11 pages + 4 figures (1 appended, others on request), LaTeX with
REVTE
Important role of alkali atoms in A4C60
We show that hopping via the alkali atoms plays an important role for the t1u
band of A4C60 (A=K, Rb), in strong contrast to A3C60. Thus the t1u band is
broadened by more than 40 % by the presence of the alkali atoms. The difference
between A4C60 and A3C60 is in particular due to the less symmetric location of
the alkali atoms in A4C60.Comment: 5 pages, revtex, 2 figures, submitted to Phys. Rev. B more
information at http://www.mpi-stuttgart.mpg.de/dokumente/andersen/fullerene
Reformulation of the LDA+U method for a local orbital basis
We present a new approach to the evaluation of the on-site repulsion energy U
for use in the LDA+U method of Anisimov and collaborators. Our objectives are
to make the method more firmly based, to concentrate primarily on ground state
properties rather than spectra, and to test the method in cases where only
modest changes in orbital occupations are expected, as well as for highly
correlated materials. Because of these objectives, we employ a differential
definition of U. We also define a matrix U, which we find is very dependent on
the environment of the atom in question. The formulation is applied to evaluate
U for transition metal monoxides from VO to NiO using a local orbital basis
set. The resulting values of U are typically only 40-65% as large as values
currently in use. We evaluate the U matrix for the e_g and t_{2g} subshells in
paramagnetic FeO, and illustrate the very different charge response of the e_g
and t_{2g} states. The sensitivity of the method to the choice of the d
orbitals, and to the basis set in general, is discussed.Comment: 6 figure
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