The local structures for Rh²⁺ centers in AO (A=Mg and Ca) are theoretically studied using density functional theory (DFT) with periodic CP2K program. Through geometry optimization, the ground state structures and the electronic properties with the minimal energies are obtained for both systems. Rh²⁺ is found to occupy the host A in AO, associated with the uniform expansion of 3.61% and shrinkage of 2.18% and the additional relative elongations of 1.97% and 3.52% for Mg and Ca, respectively, along the [001] (C₄) axis due to the Jahn-Teller effect. The corresponding electron paramagnetic resonance (EPR) parameters, g and hyperfine coupling tensors, are calculated in ORCA level. The present results are discussed and compared with those of the previous calculations based on the perturbation formulas of the EPR parameters. Present study would be helpful to the systematic understanding of the local structural and electronic properties of alkaline earth oxides with Rh²⁺ dopants.

使用周期性CP2K程序，通过密度泛函理论（DFT）从理论上研究了AO（A = Mg和Ca）中Rh ²⁺中心的局部结构。通过几何优化，两个系统都获得了具有最小能量的基态结构和电子特性。研究发现，Rh ²⁺在AO中占据了主体A，与沿[001]的Mg和Ca的均匀膨胀分别为3.61％和收缩2.18％以及附加的相对伸长率分别为1.97％和3.52％（ C ₄）轴归因于Jahn-Teller效应。相应的电子顺磁共振（EPR）参数g和超精细耦合张量以ORCA级别计算。讨论了当前结果，并与基于EPR参数的摄动公式的先前计算结果进行了比较。当前的研究将有助于系统地理解带有Rh ²⁺掺杂剂的碱土金属氧化物的局部结构和电子性质。