Lattice dynamical calculations of infinite layer iron oxides SrFeO2 and CaFeO2

Details Lattice dynamical calculations of infinite layer iron oxides SrFeO2 and CaFeO2 Lattice dynamical calculations of infinite layer iron oxides SrFeO2 and CaFeO2

2008-07-04

arxiv.org/abs/0807.0716v1

Physics

Condensed Matter

Materials Science

10 pages including 5 figures Everything is included in one PDF file of 10 pages

Scientific paper

We report extensive lattice dynamical calculations of the newly discovered infinite-layer iron oxides SrFeO2 and CaFeO2. For SrFeO2, the parameters of the interatomic potential have been determined to reproduce the zone-centre phonon frequencies reported using ab-initio calculations. Further we have extended the potential model for calculations of CaFeO2. The potential parameters are found to be transferable between the two compounds, and are used to calculate the phonon spectra in the whole Brillouin zone and several thermodynamic properties for these compounds. The calculations show fair agreement with the available experimental data of structure, thermal expansion, and mean-squared amplitudes of the atoms.

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