Semiempirical model for calculating the lattice dynamics of the Jahn-Teller oxide La2CuO4
| Autor: | A. E. Nikiforov, S. Yu. Shashkin |
|---|---|
| Rok vydání: | 1997 |
| Předmět: |
Lattice dynamics
Materials science Solid-state physics Jahn–Teller effect Oxide Thermodynamics Condensed Matter Physics Electronic Optical and Magnetic Materials Crystal chemistry.chemical_compound chemistry Quantum mechanics Condensed Matter::Strongly Correlated Electrons Pairwise comparison Lattice model (physics) |
| Zdroj: | Physics of the Solid State. 39:981-986 |
| ISSN: | 1090-6460 1063-7834 |
| DOI: | 10.1134/1.1129769 |
| Popis: | Calculations of the properties of NiO, CaO, SrO, and La2NiO4 crystals are used as a basis for determining empirical pairwise potentials which are employed in calculating the structure, lattice dynamics, and certain properties of La2CuO4. The model developed here differs from those proposed before. First, the many-particle Jahn-Teller contributions to the energy and dynamic matrix of the crystal are taken into account. Second, the analytic expressions for the pairwise potentials contain an additional short-range electrostatic screening term. The results are in satisfactory agreement with experimental data. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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