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The use of molecular dynamics to simulate the temperature dependence of the calculated absorption spectrum for Nd3+:YAG
Mid Sweden University, Faculty of Science, Technology and Media, Department of Information Technology and Media.
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1999 (English)In: Materials Science Forum, ISSN 0255-5476, Vol. 315-317, 42-50 p.Article in journal (Refereed) Published
Abstract [en]

The use of molecular dynamics (MD) and the inclusion of configuration interaction (CI) effects have been shown to be important in the simulation of polarized absorption spectra for rare-earth doped compounds. This work, focuses on how well the MD approach can account for the temperature dependence of the calculated absorption spectrum for Nd3+:YAG, using the standard MD pair-potential of the Born-Mayer-Huggins form. All simulated spectra are compared to the corresponding experimental spectra. The results indicate that the simple pair-potential must be replaced by a many-body potential to describe the motion of the ions with sufficient accuracy. They also suggest that an “effective temperature” (T') should be used in the MD simulation of the form T'=aT+b

Place, publisher, year, edition, pages
1999. Vol. 315-317, 42-50 p.
Keyword [en]
absorption spectra, rare earth
National Category
Electrical Engineering, Electronic Engineering, Information Engineering
Identifiers
URN: urn:nbn:se:miun:diva-2687ISI: 000084507800005Local ID: 2121OAI: oai:DiVA.org:miun-2687DiVA: diva2:27719
Available from: 2008-09-30 Created: 2008-09-30 Last updated: 2011-01-10Bibliographically approved

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