Hongliang Shi

Microstructure and ordering of iron vacancies in the superconductor system KyFexSe2 as seen via transmission electron microscopy

Structural investigations by means of transmission electron microscopy (TEM) on KFexSe2 with 1.5 \leq x \leq 1.8 have revealed a rich variety of microstructure phenomena, the KFe1.5Se2 crystal often shows a superstructure modulation along the [310] zone-axis direction, this superstructure can be well interpreted by the Fe-vacancy order within the a-b plane. Increase of Fe-concentration in the KFexSe2 materials could not only result in the appearance of superconductivity but also yield clear alternations of microstructure. Structural inhomogeneity, the complex superstructures and defect structures in the superconducting KFe1.8Se2 sample have been investigated based on the high-resolution TEM.

Optical properties of UO2 and PuO2

We perform first-principles calculations of electronic structure and optical properties for UO2 and PuO2 based on the density functional theory using the generalized gradient approximation (GGA) + U scheme. The main features in orbital-resolved partial density of states for occupied f and p orbitals, unoccupied d orbitals, and related gaps are well reproduced compared to experimental observations. Based on the satisfactory ground-state electronic structure calculations, the dynamical dielectric function and related optical spectra, i.e., the reflectivity, adsorption coefficient, energy-loss, and refractive index spectrum, are obtained. These results are consistent with the available experiments.

First-principles LDA+U and GGA + U study of neptunium dioxide

We have performed a systematic first-principles investigation to calculate the electronic structures, mechanical properties, and phonon dispersion curves of NpO

First-principles study of ground-state properties and high pressure behavior of ThO2

_{2}

Phase transition, superstructure and physical properties of K2Fe4Se5

. The local density approximation

Mechanical and chemical bonding properties of ground state BeH2

+U

Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles

and the generalized gradient approximation

Studies of tetragonal PbTiO3 subjected to uniaxial stress along the c-axis

+U

Microstructure and tetragonal-to-orthorhombic phase transition of AFe(2)As(2) (A=Sr,Ca) as seen via transmission electron microscopy

formalisms have been used to account for the strong on-site Coulomb repulsion among the localized Np

First-principles study of α-Pu2O3

5f