The structural, mechanical and electronic properties of the ternary inter-alkali metal oxides KNaO and RbNaO compounds are investigated by using first principle calculations. The structural parameters and atomic positions are in agreement with the experimental values. The bulk, shear and Young moduli, Poisson’s ratio, Lamé coefficients and Debye temperature have been calculated. The elastic parameters indicate that these compounds have ductile behavior. The calculated band structures indicate that KNaO and RbNaO have an indirect energy band gap. The charge density distributions reveal an anionic character. This theoretical study is likely to stimulate future experimental researches.

使用第一性原理计算研究了碱金属间三元氧化物KNaO和RbNaO化合物的结构，机械和电子性能。结构参数和原子位置与实验值一致。计算了体积，剪切和杨氏模量，泊松比，拉米系数和德拜温度。弹性参数表明这些化合物具有延性。计算出的能带结构表明，KNaO和RbNaO具有间接能带隙。电荷密度分布揭示了阴离子特征。这项理论研究可能会激发未来的实验研究。