Hostname: page-component-cd9895bd7-jkksz Total loading time: 0 Render date: 2025-01-05T01:22:24.844Z Has data issue: false hasContentIssue false
  • English
  • Français

Electronic Structure of Defects in Fcc-C22

Published online by Cambridge University Press:  26 February 2011

Helder Sousa Domingos
Helder Sousa Domingos*
Affiliation:
hdomingos@inesc-mn.pt, INESC-MN, Micro and nanotechnologies, Rua Alves Redol 9, Lisbon, 1000-029, Portugal, +351-21-3100237, +351-21-3145843
Get access

Abstract

Classical and ab-initio calculations were carried out on bulk defects and surfaces of the carbon allotrope Fcc-C22. The results revealed a number of possible defects with spin polarization and one with antiferromagnetic character. The surfaces were shown to be able to host magnetic polarization. Extrinsic light dopants (H and N) were shown to introduce spin polarization for small dopant concentration and to metallize the systems for large concentrations.

Keywords

magneticcluster assemblysimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 965: Symposium S – Organic Electronics – Materials, Devices and Applications , 2006 , 0965-S09-48
Copyright
Copyright © Materials Research Society 2007

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Tsymbal, E. Y., Mryasov, O. N., and LeClair, P. R., J. Phys.: Condens. Matter 15, R109 (2003)Google Scholar
2. Djayaprawira, D. D. et al., Appl. Phys. Lett. 86, 092502 (2005).Google Scholar
3. Yuasa, S., Suzuki, Y., Katayama, T., and Ando, K., Appl. Phys. Lett. 87, 242503 (2005).Google Scholar
4. Perdew, J. P., Burke, K., and Ernzerhof, M., Phys. Rev. Lett. 77, 3865 (1996).Google Scholar
5. PWSCF code (http://www.pwscf.org/).Google Scholar
6. Vanderbilt, D., Phys. Rev. B 41, 7892 (1990).Google Scholar
7. Davidson, E. R., J. of Comp. Phys. 17, 87 (1975).Google Scholar
8. Lowdin, P. -O., Adv. Chem. Phys. 5, 185 (1970).Google Scholar