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Summary: First-Principles Study of Defect-Induced Magnetism in Carbon
Y. Zhang,1,2
S. Talapatra,3,* S. Kar,4
R. Vajtai,2
S. K. Nayak,1,2,
and P. M. Ajayan4,2
1
Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute, Troy, New York 12180-3590, USA
2
Rensselaer Nanotechnology Center, Rensselaer Polytechnic Institute, Troy, New York 12180-3590, USA
3
Department of Physics, Southern Illinois University, Carbondale, Illinois 62901-4401, USA
4
Department of MS & E, Rensselaer Polytechnic Institute, Troy, New York 12180-3590, USA
(Received 30 December 2005; revised manuscript received 25 February 2007; published 7 September 2007)
We have studied the role of defects on the magnetic properties of carbon materials using first-principles
density functional methods. We show that, while the total magnetization decreases both for diamond and
graphite with increase in vacancy density, the magnetization decreases more rapidly for graphitic
structures. The presence of nitrogen nearby a vacancy is shown to produce larger macroscopic magnetic
signals as compared to a standalone carbon vacancy. The results indicate the possibility of tuning
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