The use of molecular dynamics to simulate the temperature dependence of the calculated absorption spectrum for Nd3+:YAG

• 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

Ämnesord

TEKNIK OCH TEKNOLOGIER  -- Elektroteknik och elektronik (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Electrical Engineering, Electronic Engineering, Information Engineering (hsv//eng)

Nyckelord

absorption spectra

rare earth

Electrical engineering, electronics and photonics

Elektroteknik, elektronik och fotonik

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)