Electronic structure and optical properties of rutile RuO2 from first principles

• Published in: Chinese physics B Vol. 19; no. 7; pp. 484 - 490
• Main Author: 杨则金 郭云东 李劲 刘锦超 戴伟 程新路 杨向东
• Format: Journal Article
• Language: English
• Published: IOP Publishing 01.07.2010
• Subjects: Accuracy; Electronic structure; Low energy; Mathematical analysis; Optical properties; Reflectivity; Ruthenium oxide; Rutile; 二氧化钌; 光学性能; 变速器结构; 实验数据; 密度泛函理论; 电子结构; 电子能量损失; 金红石
• ISSN: 1674-1056; 2058-3834
• DOI: 10.1088/1674-1056/19/7/077102

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.