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中国物理学会期刊

金红石结构TiO2晶体点缺陷形成能的经验途径计算

CSTR: 32037.14.aps.49.1307

EMPIRICAL CALCULATIONS OF THE FORMATION ENERGIES OF POINT DEFECTS IN RUTILE TiO2

CSTR: 32037.14.aps.49.1307
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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.

     

    The shell model parameters and interionic non-Coulombic potential parameters in rutile TiO2 are determined by empirical parameterization, i.e.,by fit ting models to the structural and macroscopic data such as lattice formation ene rgies, dielectric constants and elastic constants. In terms of these obtained pa rameters the formation energies of point defects are calculated. It is shown tha t Schottky defect is the intrinsic defect in rutile TiO2.

     

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