研究目的
To calculate the electron paramagnetic resonance (EPR) parameters for Cu2+ ions in BeO crystal and determine the defect structures around these ions.
研究成果
The calculated EPR parameters for Cu2+ ions in BeO crystal using both CDM and PTM are in reasonable agreement with experimental values. The study suggests a defect structure model where Cu2+ ions replace Be2+ ions, causing an outward movement of ligands. This model is supported by the larger radius of Cu2+ ions compared to Be2+ ions.
研究不足
The study is based on cluster approximation, which may not fully account for contributions from ions outside the cluster, potentially affecting the accuracy of the calculated results. Additionally, the choice of orbital wave functions could influence the outcomes.
