First-Principles Theory and Calculations of Electronic g-tensor Elements for Paramagnetic Defects in Semiconductors and Insulators

摘要

The g-tensors (2nd order) of doublet radical gallium arsenide clusters GaxAsy(x + y = 3,5) were calculated from first principles using new packages. Geometry optimizations and hyperfine coupling constants are also reported using the B3LYP/6-311 + g(2df) level. ESR results were compared to experiment Ga2As3 data, and previous calculations for Ga2As,GaAs2,Ga2As3. New ESR and structural results are presented for GaAs4 and Ga4As.