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中国物理学会期刊

CeO2的电子结构,光学和晶格动力学性质:第一性原理研究

CSTR: 32037.14.aps.59.3426

Electronic structure,optical and lattice dynamical properties of CeO2:A first-principles study

CSTR: 32037.14.aps.59.3426
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  • 基于考虑了Ce-4f电子间的库仑作用U和交换作用J的LDA+U方案,应用第一性原理计算系统研究了CeO2的电子结构,光学和晶格动力学性质.电荷密度和电子局域函数的分布特征表明,CeO2是属于共价键的绝缘体.介电常数、玻恩有效电荷张量和声子色散曲线的计算值和相应的实验结果符合得比较好.

     

    The electronic structure,optical and lattice dynamical properties of CeO2 are studied using first-principles density functional theory taking into account the on-site Coulomb interaction within the LDA+U scheme. Results of the charge density and electron localization function distribution indicate that CeO2 is an insulator with covalent bonding between Ce and O atoms. Calculated dielectric constants,Born effective charge tensors,phonon dispersion curves reproduce the experimental data reasonably.

     

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