Non-Nominal Value of the Dynamical Effective Charge in Alkaline-Earth Oxides

Details Non-Nominal Value of the Dynamical Effective Charge in Alkaline-Earth Oxides Non-Nominal Value of the Dynamical Effective Charge in Alkaline-Earth Oxides

1997-02-10

arxiv.org/abs/cond-mat/9702086v1

Physics

Condensed Matter

Materials Science

12 pages Latex, plus 2 Postscript figures

Scientific paper

10.1103/PhysRevB.55.R15983

We calculate ab-initio the electronic states and the Born dynamical charge Z* of the alkaline-earth oxides in the local-density approximation. We investigate the trend of increasing Z* values through the series, using band-by-band decompositions and computational experiments performed on fake materials with artificially-modified covalence. The deviations of Z* from the nominal value 2 are due to the increasing interaction between O 2p orbitals and unoccupied cation d states. We also explain the variations, along the series, of the individual contributions to Z* arising from the occupied band manifolds.

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