Eur. Phys. J. B 78, 1-5 (2010)
https://doi.org/10.1140/epjb/e2010-00282-3

Study of optical spectra and thermal shifts of R₁-line of LaAlO₃:Cr³⁺

College of Physical Science and Technology, Sichuan University, Chengdu, 610065, P.R. China

Corresponding author: ^a zjp-cd@163.com

Received: 25 June 2010
Revised: 18 August 2010
Published online: 6 October 2010

Abstract

Based on the strong scheme of ligand field theory and the non-coupling trigonal bases, the d³ complete energy matrix was constructed, which include the cubic crystal field, coulomb interactions, spin-orbit coupling, and low-symmetry crystal field. By means of diagonalizing the complete d³ energy matrix (DCEM), the energy levels, wavefunctions and crystal-field parameters of LaAlO₃:Cr³⁺ at normal pressure have been calculated. In terms of these results, the g factor of the ground state under normal pressure and low temperature has been calculated and proved to be consistent with experiment data. By taking into account the wavefunctions and Thermal Shift theory, the thermal shifts of R₁-line of LaAlO₃:Cr³⁺ were calculated and the related parameters were determined. All the results are in good agreement with the experimental ones. Furthermore, the results show the physical origin and micro-mechanism of R₁-line thermal shifts more completely.