Abstract
In view of recent experimental reports of unexpected ferromagnetism in thin films, we carried out first-principles investigations looking for magnetic order possibly brought about by the presence of small concentrations of intrinsic point defects. Ab initio electronic structure calculations using density functional theory show that isolated cation vacancy sites in lead to the formation of high-spin defect states. Furthermore these appear to be ferromagnetically coupled with a rather short range magnetic interaction, resulting in a ferromagnetic ground state for the whole system. More interestingly, the occurrence of these high-spin states and ferromagnetism is in the low symmetry monoclinic phase of . This is radically different from other systems previously known to exhibit point defect ferromagnetism, warranting a closer look at the phenomenon.
- Received 8 February 2005
DOI:https://doi.org/10.1103/PhysRevLett.94.217205
©2005 American Physical Society