Structure and Lattice Dynamics of RE3Al5O12 (RE = Gd–Lu, Y) Rare-Earth Garnets: Ab Initio Calculation
| Autor: | V. A. Chernyshev, A. V. Serdtsev |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
010302 applied physics
Physics Phonon Ab initio 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials Hybrid functional Crystal Pseudopotential Linear combination of atomic orbitals Ab initio quantum chemistry methods 0103 physical sciences Density functional theory 0210 nano-technology |
| Zdroj: | Optics and Spectroscopy. 125:646-654 |
| ISSN: | 1562-6911 0030-400X |
| DOI: | 10.1134/s0030400x18110073 |
| Popis: | Rare-earth garnets with the general formula RE3Al5O12 (RE = La–Lu, Y) are investigated in the MO LCAO approximation. The phonon spectrum of Y3Al5O12 at the Γ point is calculated. Fundamental vibrations in the structure of Y3Al5O12 are assigned based on an analysis of ab initio calculated displacement vectors. The elastic constants of the RE3Al5O12 crystals are determined. Calculations are performed in terms of the density functional theory. The need to use hybrid functionals, which take into account the contribution of the nonlocal exchange into the Hartree–Fock formalism, is shown. The description of inner shells of the rare-earth ion down to 4f inclusive by a pseudopotential (4f-in-core) is shown to ensure significant reducing the computer cost, with the description accuracy of the structure and the lattice dynamics being preserved. The CRYSTAL program, intended for ab initio calculations of periodic structures, is used. |
| Databáze: | OpenAIRE |
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