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Electronic structure and optical properties of rutile RuO2 from first principles

ISSN号：1674-1056
期刊名称：《中国物理B：英文版》
时间：0
分类：O613.71[理学—无机化学;理学—化学] TM241[电气工程—电工理论与新技术;一般工业技术—材料科学与工程]
作者机构：[1]School of Physics and Electronic Information Engineering, Neijiang Normal University, Neijiang 641112, China, [2]Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China, [3]College of Material and Chemical Engineering, Hainan University, Haikou 570228, China, [4]Chinese Academy of Engineering Physics, Mianyang 621900, China
相关基金：Project supported by the China Scholarship Council （CSC） and the National Natural Science Foundation of China （Grant Nos. 10676025 and 10574096）, and the Science-Technology Foundation for Young Scientist of Sichuan Province, China （Grant No. 09ZQ026-049）.

作者：杨则金[1], 郭云东[1], 李劲[2,3], 刘锦超[1], 戴伟[2,4], 程新路[1], 杨向东[1]

关键词：二氧化钌, 电子结构, 金红石, 光学性能, 实验数据, 密度泛函理论, 电子能量损失, 变速器结构, first principle, rutile RuO2, electronic structure, optical property

中文摘要：

The systematic trends of electrionic structure and optical properties of rutile (P42 /mnm) RuO2 have been calculated by using the plane-wave norm-conserving pseudopotential density functional theory (DFT) method within the generalised gradient approximation (GGA) for the exchange-correlation potential.The obtained equilibrium structure parameters are in excellent agreement with the experimental data.The calculated bulk modulus and elastic constants are also in good agreement with the experimental data and available theoretical calculations.Analysis based on electronic structure and pseudogap reveals that the bonding nature in RuO2 is a combination of covalent,ionic and metallic bonds.Based on a Kramers-Kronig analysis of the reflectivity,we have obtained the spectral dependence of the real and imaginary parts of the complex dielectric constant (ε1 and ε2,respectively) and the refractive index (n);and comparisons have shown that the theoretical results agree well with the experimental data as well.Meanwhile,we have also calculated the absorption coefficient,reflectivity index,electron energy loss function of RuO2 for radiation up to 30 eV.As a result,the predicted reflectivity index is in good agreement with the experimental data at low energies.

英文摘要：

The systematic trends of electrionic structure and optical properties of rutile （P42/mnm） RuO2 have been cal- culated by using the plane-wave norm-conserving pseudopotential density functional theory （DFT） method within the generalised gradient approximation （GGA） for the exchange-correlation potential. The obtained equilibrium structure parameters are in excellent agreement with the experimental data. The calculated bulk modulus and elastic constants are also in good agreement with the experimental data and available theoretical calculations. Analysis based on elec- tronic structure and pseudogap reveals that the bonding nature in RuO2 is a combination of covalent, ionic and metallic bonds. Based on a Kramers Kronig analysis of the reflectivity, we have obtained the spectral dependence of the real and imaginary parts of the complex dielectric constant （~1 and z2, respectively） and the refractive index （n）; and comparisons have shown that the theoretical results agree well with the experimental data as well. Meanwhile, we have also calculated the absorption coefficient, reflectivity index, electron energy loss function of RuO2 for radiation up to 30 eV. As a result, the predicted reflectivity index is in good agreement with the experimental data at low energies.

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