Computer modelling of BaY2F8 : defect structure, rare earth doping and optical behaviour

BaY2F8, when doped with rare earth elements, is a material of interest in the development of solid-state laser systems, especially for use in the infrared region. This paper presents the application of a computational technique, which combines atomistic modelling and crystal field calculations, in a...

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Bibliographic Details
Published in:Applied physics. B, Lasers and optics Lasers and optics, 2005-10, Vol.81 (6), p.841-846
Main Authors: AMARAL, J. B, DOS SANTOS, M. A, VALERIO, M. E. G, JACKSON, R. A
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Crystal defects
Crystal lattices
Crystalline state (including molecular motions in solids)
Defects and impurities in crystals
microstructure
Doping
Exact sciences and technology
Fundamental areas of phenomenology (including applications)
General theory
Laser materials
Mathematical models
Modelling
Optical materials
Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation
Optical properties of bulk materials and thin films
Optics
Physics
Rare earth elements
Rare earth metals
Structure of solids and liquids
crystallography
Theories and models of crystal defects
Theory of crystal structure, crystal symmetry
calculations and modeling
Theory, models, and numerical simulation
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Summary:BaY2F8, when doped with rare earth elements, is a material of interest in the development of solid-state laser systems, especially for use in the infrared region. This paper presents the application of a computational technique, which combines atomistic modelling and crystal field calculations, in a study of rare earth doping of the material. Atomistic modelling is used to calculate the intrinsic defect structure and the symmetry and detailed geometry of the dopant ion-host lattice system, and this information is then used to calculate the crystal field parameters, which are an important indicator in assessing the optical behaviour of the dopant-crystal system. Energy levels are then calculated for the Dy-substituted material, and comparisons with the results of recent experimental work are made.
ISSN:0946-2171
1432-0649
DOI:10.1007/s00340-005-1933-z