First-principles Calculation of AlN Electronic Structure by Doping with Mg and Zn;

First-principles study of elastic properties and stacking fault energies of ZrCr_2 Laves phase;

Studying basic physical properties of TiAl alloy by first-principles;

The first-principle study on the structures and stabilities of LiNiO_2 and its doping compounds;

The electronic structure and optical properties of Co and Mn codoped ZnO from first-principle study;

First-principles Calculation of CuInSe_2 Electronic Structure by Doping with Na

Phonon dispersion relations and thermodynamic properties of magnesium aluminium spinel:A first principle study;

Research progress in first principle calculation of Li-ion battery cathode material

Investigations on Li-Al-N-H complex for hydrogen storage by first principle

Study on the F′ color center adsorption spectrum of anatase with high concentration of oxygen vacancy using the first principle

The geometry structure, harmonic frequency and total energy of all species have been calculated and studied by the first principle, and the calculated results show that CUO and (η2-C2)UO2 are the stable products in the primary and secondary reaction.

The calculations for the cohesion energy curves corresponding to three kinds of deformation processes are performed by meas of the first principle.

Band structure of strained Si/(111)Si_(1-x)Ge_x:a first principles investigation;

The electronic structure and mechanical property of alpha Al_2O_3 by first principles calculation

Structural,elastic and electronic properties of L1_2 aluminum phases from first principles calculation