通过第一性原理,结合采用密度泛函理论对金红石型SnxRu1-xO2(0≤x≤1)涂层结构进行了计算,并通过局域密度近似方法对不同比例的SnxRu1-xO2固溶体晶体结构进行优化.发现Sn的增加对Ru-Sn氧化物的点阵常数产生影响;并获得Ru-Sn氧化物晶胞体积V与固溶度x之间的拟合公式.结果表明,该拟合公式与实验数据吻合较好.
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