Issue |
Europhys. Lett.
Volume 64, Number 5, December 2003
|
|
---|---|---|
Page(s) | 682 - 688 | |
Section | Condensed matter: electronic structure, electrical, magnetic, and optical properties | |
DOI | https://doi.org/10.1209/epl/i2003-00280-2 | |
Published online | 01 November 2003 |
The metal-insulator transition of the Magnéli phase
: Implications for
Institut für Physik, Universität Augsburg - 86135 Augsburg, Germany
Corresponding author: Volker.Eyert@physik.uni-augsburg.de
Received:
10
July
2003
Accepted:
10
September
2003
The metal-insulator transition (MIT) of the Magnéli phase
is studied by means of electronic-structure
calculations using the augmented spherical wave method. The
calculations are based on the density-functional theory and the local
density approximation. Changes of the electronic structure at the
MIT are discussed in relation to the structural transformations
occurring simultaneously. The analysis is based on a unified point
of view of the crystal structures of all Magnéli phase
compounds
n
(
) as well
as of
and
. This allows to group the
electronic bands into states behaving similarly to the dioxide or
the sesquioxide. In addition, the relationship between the
structural and electronic properties near the MIT of these oxides
can be studied on an equal footing. For
, a strong
influence of metal-metal bonding across octahedral faces is found
for states both parallel and perpendicular to the hexagonal
-axis of
. Furthermore, the structural
changes at the MIT cause localization of those states, which
mediate in-plane metal-metal bonding via octahedral edges. This
band narrowing opens the way to an increased influence of
electronic correlations, which are regarded as playing a key role
for the MIT of
.
PACS: 71.20.-b – Electron density of states and band structure of crystalline solids / 71.27.+a – Strongly correlated electron systems; heavy fermions / 71.30.+h – Metal-insulator transitions and other electronic transitions
© EDP Sciences, 2003
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