The spin configuration of iso-electronic vacancies which were surrounded by first-row atoms was studied, within density functional theory, by using the local spin density approximation. Upon allowing for a symmetry break in the electronic system, a mixed-spin state was found to be lowest in energy. It was associated with a magnetization density of reduced symmetry; thus indicating a magnetic Jahn-Teller effect. The results were applied to neutral vacancies in cubic SiC.

Spin State of Vacancies: from Magnetic Jahn-Teller Distortions to Multiplets. A.Zywietz, J.Furthmüller, F.Bechstedt: Physical Review B, 2000, 62[11], 6854-7