Antiferromagnetic materials Calcium compounds Chemical shift Copper oxides Optical materials Cluster model ab initio study Hartree Fock self-consistent field calculations Optical phonons Static host lattices Phonons
Issue Date:
2008
Publisher:
Journal of Applied Physics
Citation:
Volume: 103, Issue: 9
Abstract:
We present the cluster-model ab initio study of the optical phonons in the one-dimensional
antiferromagnet Ca2 CuO3 based on the Hartree-Fock self-consistent field calculation with the 3-21G basis
set. The obtained results showed very good agreement with the observed data. The Cu-O bands generally
showed lower shifts in Ca2 CuO3 than in pure CuO and were primarily composed of the vibrations of the
oxygen in static host lattice, whereas the Cu movements only happened in the collective lattice vibrations.
An almost complete classification of the forbidden phonons is presented. ?? 2008 American Institute of
Physics.
