科研之友
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摘要
First-principles calculations have been used to comparatively investigate electronic and magnetic properties of nitrogen-doped (N-doped) nonmagnetic semiconductor perovskite-type stannate (MSnO3, M = Ca, Sr, Ba). A total magnetic moment of 1.0 mu(B) induced by N is found in MSnO3 supercell with one N dopant. The spontaneous polarization mainly originates from spin splitting on 2p state of N. The medium-sized formation energy shows that the N-doped MSnO3 can be realized experimentally under the metal-rich environments, but the clustering tendency and short-range coupling imply that the stannate matrices are unsuitable for magnetizing by substituting N for O. Our study offers a fresh sight of spontaneous spin polarization in d(0) magnetism. The FM coupling in N-doped MSnO3 should be attributed to the hole-mediated p-p coupling mechanism.
