Liu Jin-chao

Electronic structure and optical properties of rutile RuO2 from first principles

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 (1 and 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.

Electronic, thermodynamic and elastic properties of pyrite RuO2

This paper calculates the elastic,thermodynamic and electronic properties of pyrite (P a3ˉ) RuO2 by the plane-wave pseudopotential density functional theory (DFT) method.The lattice parameters,normalized elastic constants,Cauchy pressure,brittle–ductile relations,heat capacity and Debye temperature are successfully obtained.The Murnaghan equation of state shows that pyrite RuO2 is a potential superhard material.Internal coordinate parameter increases with pressure,which disagrees with experimental data.An analysis based on electronic structure and the pseudogap reveals that the bonding nature in RuO2 is a combination of covalent,ionic and metallic bonding.A study of the elastic properties indicates that the pyrite phase is isotropic under usual conditions.The relationship between brittleness and ductility shows that pyrite RuO2 behaves in a ductile matter at zero pressure and the degree of ductility increases with pressure.This paper calculates the elastic, thermodynamic and electronic properties of pyrite (Pa) RuO2 by the plane-wave pseudopotential density functional theory (DFT) method. The lattice parameters, normalized elastic constants, Cauchy pressure, brittle–ductile relations, heat capacity and Debye temperature are successfully obtained. The Murnaghan equation of state shows that pyrite RuO2 is a potential superhard material. Internal coordinate parameter increases with pressure, which disagrees with experimental data. An analysis based on electronic structure and the pseudogap reveals that the bonding nature in RuO2 is a combination of covalent, ionic and metallic bonding. A study of the elastic properties indicates that the pyrite phase is isotropic under usual conditions. The relationship between brittleness and ductility shows that pyrite RuO2 behaves in a ductile matter at zero pressure and the degree of ductility increases with pressure.

Photoionization Cross Section and Resonance Structure of Mn

A photoionization cross section calculation of Mn+ is performed in the formalism of many-body perturbation theory for photon energies ranging from 48 eV to 56 eV. We consider excitations from the 3p, 3d, and 4s subshells. The effects of the strong 3p→3d and 3p→4s transitions are included as resonant contributions to the total cross sections. Good agreement with experiment is found.

Application of the second-order ground-state correlation and random-phase approximation on photoionization cross section of manganese

Using the many-body perturbation theory, we have calculated the photoionization cross section of 3p and 3d subshells of the neutral manganese and discussed the second-order ground-state correlation and random-phase approximation correlations in detail. This is the first theoretical calculation for manganese as far as we know. Our calculated results are more consistent with the experimental results than those given by other methods in the literature.