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Title: Phonon spectra of elpasolites Cs{sub 2}NaRF{sub 6} (R=Y,Yb): Ab initio calculations

The influence of hydrostatic pressure on structure and dynamics of a crystal lattice of elpasolites Cs{sub 2}NaYbF{sub 6} and Cs{sub 2}NaYF{sub 6} (S.G. 225) within ab initio approach is investigated. Frequencies and irreducible representations (irreps) of phonon modes are determined. Elastic constants are calculated. The calculations are carried out within MO LCAO approach using DFT method with hybrid functionalities of B3LYP and PBE0 in CRYSTAL09 periodic code. For the description of rare earth ion the pseudopotential replacing internal orbitals including 4f orbitals was used. External 5s and 5p orbitals defining chemical bond were described by valence basis sets.
Authors:
; ; ;  [1]
  1. Ural Federal University, Ekaterinburg (Russian Federation)
Publication Date:
OSTI Identifier:
22494349
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1694; Journal Issue: 1; Conference: TIM14 physics conference on physics without frontiers, Timisoara (Romania), 20-22 Nov 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CHEMICAL BONDS; CRYSTAL LATTICES; ELASTICITY; IONS; IRREDUCIBLE REPRESENTATIONS; PERIODICITY; PHONONS; RARE EARTHS; SPECTRA; VALENCE