Crystal-field induced dipoles in heteropolar crystals I: Concept

@article{Birkholz1995CrystalfieldID,
  title={Crystal-field induced dipoles in heteropolar crystals I: Concept},
  author={M. Birkholz},
  journal={Zeitschrift f{\"u}r Physik B Condensed Matter},
  year={1995},
  volume={96},
  pages={325-332}
}
  • M. Birkholz
  • Published 1995
  • Physics
  • Zeitschrift für Physik B Condensed Matter
The electrostatic part of the internal energy of heteropolar crystals is largely assumed to be purely of the Coulomb or monopole type. Here, it is argued, ions in a crystal lattice may not only bear a net charge, but also higher electrostatic moments. This applies explicitly for dipole moments. Dipoles are assumed to occur only for ions on lattice sites where the point symmetry allows a non-vanishing crystal electric field to cause a polarization. Infinite lattice sums that account for the… Expand
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References

SHOWING 1-10 OF 33 REFERENCES
Crystal-field induced dipoles in heteropolar crystals II: Physical significance
The significance of dipole moments induced by crystal fields in heteropolar crystals is discussed with respect to some aspects of solid state physics. Experimental results from structural analysesExpand
The crystal energy of pyrite
The crystal energy of iron pyrite, ideally of composition FeS2, is evaluated with an ionic model, assuming atoms in the solid to be ionized as Fe2+ and S-. To calculate the proper crystal energy,Expand
Effects of atomic polarization in ionic crystals
The effect of higher order atomic polarizations on the cohesive energy of ionic crystals is treated on the basis of a model according to which the crystal consists of polarizable non-overlappingExpand
Methods of Calculating the Crystalline Electric Field
Two convenient methods are developed for calculating the coefficients of expansion of the crystalline potential in spherical harmonics. One consists in extending Evjen's elementary method ofExpand
ELECTRIC FIELD GRADIENTS IN POINT-ION AND UNIFORM-BACKGROUND LATTICES
The lattice contribution to the field gradient in ionic crystals and metals may be evaluated by breaking the field gradient up into a number of conditionally convergent series with poor convergence,Expand
Crystalline Fields in Corundum‐Type Lattices
Dipole moments of the deformable O2— ions in the corundum‐type crystals Al2O3, Cr2O3, and Fe2O3 are calculated self‐consistently. The magnitudes and signs of the dipole moments depend sensitively onExpand
The electrostatic potential in multipole lattices
Synopsis General expressions for the electrostatic potential in perfect multipole lattices are given as expansions in terms of spherical harmonics. The coefficients occurring in these expansionsExpand
Crystal symmetry and physical properties: application of group theory
The paper gives a brief account of group-theoretical methods of studying the effect of symmetry on all possible physical properties (known and already measured or not known) which depend on crystalExpand
Nuclear Quadrupole Interactions in Beryllium Oxide
The importance of the contribution from higher multipole moments of oxygen ions to the electric field gradient at nuclei in a wurtzite-type ionic oxide, namely, beryllium oxide, is considered and, inExpand
Anion dipole contribution to the lattice energy of rutile
Permanently polarized anions in crystals possessing the rutile structure contribute extra terms to the lattice energy of such crystals. The dipole term has been calculated for TiO2 and estimated forExpand
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