Electronic structure of the organic half-metallic magnet: 2-(5-pyrimidinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-3-oxoimidazol-1-oxyl

摘要

An accurate full-potential density-functional method is used to study the magnetic and half-metallic properties in the pure organic materials: 2-(5-pyrimidinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-3-oxoimidazol-1-oxyl. The total and partial density of states and atomic spin magnetic moments are calculated and discussed. It is found that the unpaired electrons in this compound are localized in a molecular orbital constituted primarily of pi*(NO) orbital, and the main contribution of the spin magnetic moment comes from the NO free radicals. It is predicted that this compound is half-metallic magnet. It is also found that there exists ferromagnetic intermolecular interaction in the compound.