Journal
PHYSICAL REVIEW B
Volume 79, Issue 9, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.092411
Keywords
ab initio calculations; ferromagnetic materials; magnetic moments; magnetic semiconductors; titanium compounds; vacancies (crystal)
Ask authors/readers for more resources
Using first-principles electronic structure calculations we find that the titanium vacancy and divacancy may be responsible for the unexpected ferromagnetism in undoped anatase TiO2. An isolated titanium vacancy produces a magnetic moment of 3.5 mu(B), and an isolated titanium divacancy produces a magnetic moment of 2.0 mu(B). The origin of the collective magnetic moments is the holes introduced by the titanium vacancy or divacancy in the narrow nonbonding oxygen 2p(pi) band. At the center of the divacancy, an O-2 dimer forms during the relaxation, which lowers the total energy of the system and leads to the decrease in the total magnetic moment due to a hole compensation mechanism. For both the two native defects, the ferromagnetic state is more stable than the antiferromagnetic state.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available