摘要
采用半自洽场(sem i-SCF)d轨道波函数模型和点电荷模型,利用高阶微扰公式,在晶体掺杂过渡金属离子后其结构对称性不会被破坏的条件下,由d-d跃迁光谱和EPR谱,确定SrLaA lO4:Cr3+晶体的局域结构。计算发现,掺入Cr3+后,晶体的键长为:R⊥′=0.1922nm,R′∥=0.2197nm.所得计算结果与实验值吻合得很好。
Based on semi-SCF d-orbit wave functions model of free Cr^3＋ ions and the point charge crystal field model, by means of high-order perturbation method, the local tetragonal distortion in the vicinity of substitutional Cr^3＋ impurities in SrLaAlO4 crystal was determined by fitting the calculated optical spectra and EPR parameter to the experimental values in a tetragonal strong field scheme when the Cr^3＋ has not destroyed the symmetry of the host crystal. The calculation shows that the local structure of SrLaCrO4 are ： R′⊥ =0. 1922nm,R′//=0.2197nm. The result agreed well with the experimental findings.
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
2006年第5期1080-1084,共5页
Journal of Synthetic Crystals
基金
四川省教育厅重点科研基金资助项目(407/2003)
