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基于经验参数化途径 ,通过对晶体结构、晶格形成能、介电性质和弹性实验数据拟合确定金红石结构氧化物晶体TiO2 的电子壳模型参数和非Coulomb互作用势参数 .计算点缺陷形成能 .论证Schottky缺陷是金红石结构TiO2中的本征缺陷 .
Based on the empirical parametric approach, the electron shell model parameters and non-Coulomb interaction potential parameters of rutile-structured oxide TiO2 were determined by fitting the crystal structure, lattice energy, dielectric properties and elastic experimental data. Demonstration of Schottky defects is an intrinsic defect in rutile TiO2.