eprintid: 138
rev_number: 6
eprint_status: archive
userid: 4
dir: disk0/00/00/01/38
datestamp: 2013-03-27 06:25:31
lastmod: 2013-03-27 06:25:31
status_changed: 2013-03-27 06:25:31
type: article
metadata_visibility: show
creators_name: Hoang, Nam-Nhat
creators_name: Nguyen, Thu-Hang
creators_name: Nguyen, Chau
title: Ab Initio Study of the Optical Phonons in One-Dimensional Antiferromagnet Ca2CuO3
ispublished: pub
subjects: Nano
subjects: Phys
divisions: fac_physic
keywords: HF calculations;SCF calculations;ab initio calculations;antiferromagnetic materials;band structure;calcium compounds;phonons;6320dk;7115Ap;7115Mb;7120Ps;7550Ee
abstract: We present the cluster-model ab initio study of the optical phonons in the one-dimensional antiferromagnet Ca2CuO3 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 Ca2CuO3 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.
date: 2008
date_type: published
full_text_status: none
publication: Journal of Applied Physics
volume: 103
number: 9
pagerange: 093524-093524
refereed: TRUE
citation:   Hoang, Nam-Nhat and Nguyen, Thu-Hang and Nguyen, Chau  (2008) Ab Initio Study of the Optical Phonons in One-Dimensional Antiferromagnet Ca2CuO3.  Journal of Applied Physics, 103  (9).   093524-093524.