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

• Published in: Applied physics. B, Lasers and optics Vol. 81; no. 6; pp. 841 - 846
• Main Authors: AMARAL, J. B, DOS SANTOS, M. A, VALERIO, M. E. G, JACKSON, R. A
• Format: Journal Article
• Language: English
• Published: Berlin Springer 01-10-2005
• 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; Crystal defects; Energy levels; Doping; Theoretical study; Laser materials; Computerized simulation; Crystal field; Barium Yttrium Fluorides; Solid state lasers; Optical properties; Dysprosium III; Rare earth additions; Defect structure; Dysprosium additions
• ISSN: 0946-2171; 1432-0649
• DOI: 10.1007/s00340-005-1933-z

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.