非金屬N和過渡金屬（Mo, Ru, Rh, Pd）摻雜 SnO2磁性的第一性原理研究.

In this paper, the electronicstructures and magnetic properties of SnO2 doped with non-metallic elements (N) and transition metal elements (Mo, Ru, Rh, Pd) are calculated and analyzed based on the first principles approach. The results show that: the formation energy is closely related to the transition metal atomic radius, with the increase of the transition metal atomic radius, the formation energy is decreasing, where the N-Mo doping system has the lowest formation energy, so the system is the easiest to doping formation. Energy band structure analysis shows that due to the number and distribution of spin up/spin down impurity energy levels of the doping system are asymmetric, the doping systems are magnetic generation. Further exploration of the density of states shows that the magnetic properties of the doped system are due to the p-d orbital hybridisation between the transition metal atoms and the N atoms, the vacancies in the outermost electron orbitals and the single electron coupling. The results show that the SnO2 system is magnetic due to the introduction of doping atoms, and the doped system exhibits subferromagnetic properties, with the best magnetic moment of 1.88 μB for the N-Rh doped system, which is expected to be a good dilute magnetic semiconductor material. [ABSTRACT FROM AUTHOR]