Electronic Structure Calculation of Cr3+ and Fe3+ in Phosphor Host Materials Based on Relaxed Structures by Molecular Dynamics Simulation

The electronic structures of the luminescent center ions Cr3+ and Fe3+ in deep red phosphors LiAl5O8:Cr3+, ?-Al2O3:Cr3+, ?-LiAlO2:Fe3+ were calculated by DV-X? method, which local distortion induced replacement Al3+ sites host crystals was reproduced classical molecular dynamics (MD) simulation. MD simulations based on allowed for handling more than 1000 atoms lattice relaxation calculations, advantageous to simulate situations a small number foreign (ions) dispersed as phosphors, even when typical periodic boundary conditions applied. relaxed lattices obtained after indicated that coordination polyhedra around expanded accordance with size difference between crystals. overall profiles partial density states (p-DOSs) isolated 3d orbitals not significantly affected relaxation, whereas widths energy splitting reduced. structure calculations Fe–Fe pairs ?-LiAlO2 showed antiferromagnetic interactions antiparallel electron spins preferred, especially pair first-nearest neighboring cation sites.