Electronic structure and optical properties of rutile RuO2 from first principles

doi:10.1088/1674-1056/19/7/077102

中国物理B ›› 2010, Vol. 19 ›› Issue (7): 77102-077102.doi: 10.1088/1674-1056/19/7/077102

Electronic structure and optical properties of rutile RuO₂ from first principles

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

(1)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;Chinese Academy of Engineering Physics, Mianyang 621900, China; (3)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;College of Material and Chemical Engineering, Hainan University, Haikou 570228, China; (4)School of Physics and Electronic Information Engineering, Neijiang Normal Univers

收稿日期:2008-10-10 修回日期:2010-01-20 出版日期:2010-07-15 发布日期:2010-07-15
基金资助:
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).

Electronic structure and optical properties of rutile RuO₂ from first principles

Yang Ze-Jin (杨则金)^b, Guo Yun-Dong (郭云东)^a, Li Jin (李劲)^bc, Liu Jin-Chao (刘锦超)^b, Dai Wei (戴伟)^bd, Cheng Xin-Lu (程新路)^b, Yang Xiang-Dong (杨向东)^b

^a School of Physics and Electronic Information Engineering, Neijiang Normal University, Neijiang 641112, China; ^b Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; ^c College of Material and Chemical Engineering, Hainan University, Haikou 570228, China; ^d Chinese Academy of Engineering Physics, Mianyang 621900, China

Received:2008-10-10 Revised:2010-01-20 Online:2010-07-15 Published:2010-07-15
Supported by:
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).

摘要/Abstract

摘要： The systematic trends of electrionic structure and optical properties of rutile (P4₂/mnm) RuO₂have 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.

Abstract: The systematic trends of electrionic structure and optical properties of rutile (P4₂/mnm) RuO₂have 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 ($\varepsilon$₁and $\varepsilon$₂, 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.

Key words: first principle, rutile RuO₂, electronic structure, optical property

中图分类号: (Other inorganic compounds)

71.20.Ps

78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)) 62.20.D- (Elasticity) 81.40.Jj (Elasticity and anelasticity, stress-strain relations) 71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

杨则金, 郭云东, 李劲, 刘锦超, 戴伟, 程新路, 杨向东. Electronic structure and optical properties of rutile RuO₂ from first principles[J]. 中国物理B, 2010, 19(7): 77102-077102.

Yang Ze-Jin (杨则金), Guo Yun-Dong (郭云东), Li Jin (李劲), Liu Jin-Chao (刘锦超), Dai Wei (戴伟), Cheng Xin-Lu (程新路), Yang Xiang-Dong (杨向东). Electronic structure and optical properties of rutile RuO₂ from first principles[J]. Chin. Phys. B, 2010, 19(7): 77102-077102.

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Electronic structure and optical properties of rutile RuO₂ from first principles

Electronic structure and optical properties of rutile RuO₂ from first principles

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