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In
the solid state area, we primarily
use tight binding calculations with
an extended Hückel type Hamiltonian.
We have looked at a number of compounds
which are ferroelectric. Our interest
here is to derive an electronic
rationale for the distortion which
occurs upon going to the ferroelectric
state, as well as the mechanism
for this deformation. Some examples
include TlGaSe2,
TlBiTe2,
and the Aurivillius phases. We have
also studied the bonding and dynamics
in a number of transition metal
boride superconductors.
A general topic is the establishment
of a protocol to optimize the structure
and extract the phonon dispersion
with specially designed force fields
derived from ab intio molecular
orbital calculations. Ultimately
we would like to carry out molecular
dynamics calculations of the relative
stabilities of phases at finite
temperature and pressure using either
a classic force field or a modified
quantum mechanical approach.
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S.
Seong, T. A. Albright, X. Zhang
and M.
Kanatzidis, "Te-Te
Bonding in Copper Tellurides" J.
Am. Chem. Soc., 116, 1994
7287-7293.
X. Zhang, Y.
Park, T. Hogan, J. L. Schindler,
C.R. Kannewurf, M. G. Kanatzidis,
S. Seong and T. A. Albright, "Reactivity
of Copper in Molten Polytelluride
Salts. K4Cu8Te11,
A3Cu8Te10
(A = Rb, Cs), AA'2Cu8Te10
(A, A' = K, Rb, Cs) and A2BaCu8Te10
(A = K, Rb, Cs): Novel Solids
Made from Endohedrally Occupied
[Cu8Te12]
Dodecahedral Cage- Clusters" J.
Am. Chem. Soc.., 117, 1995,
10300-103010.
W. J. Zhu,
P. H. Hor, A. J. Jacobson,
G. Crisi, T. A. Albright,
S.-H. Wang, and T. Vogt, "A2Cu2CoO2S2
(A=Sr, Ba), A Novel Example
of a Square-planar Layer",
J. Am. Chem. Soc.., 119,
1999 12398-12399). |
