Papers by Keyword: First Principles Methods

Abstract: The electronic structures and magnetic properties of the compound Co(endi)2(N3)2 are studied by means of the first-principles method. According to the calculations, there is ferromagnetic interaction in the compound, and the magnetic coupling comes from the spin delocalization effect from Co2+ to the azide ligand. It is found that there is strong intralayer and weak interlayer magnetic couplings in the compound. It also reveals semi-metallically magnetic properties.

Abstract: To clarify the origin of a characteristic fine grain structure formed under the high burn-up of the nuclear fuel, the comprehensive first-principles calculations for UO2 containing various types of point defect have been performed by the PAW-GGA+U with lattice relaxation for supercells containing 1, 2 and 8 unit cells of UO2. The electronic structure, the atomic displacement and the defect formation energies of defective systems are obtained, and the effects of supercell size on these properties are discussed. Based on this relatively high precise self-consistent formation energies dataset, thermodynamic properties of various types of point defects in UO2 are further investigated in the framework of the point defects model.