In this paper, we study the electronic band structure and the ferromagnetic properties of the organic radical p-NPNN by employing density-functional theory with generalized gradient approximation (GGA ) and local-spin...In this paper, we study the electronic band structure and the ferromagnetic properties of the organic radical p-NPNN by employing density-functional theory with generalized gradient approximation (GGA ) and local-spin density approximation (LSDA). The density of states, the total energy, and the spin magnetic moment are calculated. The calculations reveal that the δ-phase of p-NPNN has a stable ferromagnetic ground state. It is found that an unpaired electron in this compound is localized in a single occupied molecular orbital (SOMO) constituted primarily of π^* (NO) orbitals, and the main contribution of the spin magnetic moment comes from the π^* (NO) orbitals. By comparison, we find that the GGA is more suitable to describe free radical systems than LSDA.展开更多
文摘In this paper, we study the electronic band structure and the ferromagnetic properties of the organic radical p-NPNN by employing density-functional theory with generalized gradient approximation (GGA ) and local-spin density approximation (LSDA). The density of states, the total energy, and the spin magnetic moment are calculated. The calculations reveal that the δ-phase of p-NPNN has a stable ferromagnetic ground state. It is found that an unpaired electron in this compound is localized in a single occupied molecular orbital (SOMO) constituted primarily of π^* (NO) orbitals, and the main contribution of the spin magnetic moment comes from the π^* (NO) orbitals. By comparison, we find that the GGA is more suitable to describe free radical systems than LSDA.
