Electronic and magnetic properties of Fe, Co and Ni atomic chains encapsulated in BN nanotube bundle

Computational and Theoretical Chemistry

Volumn 979, Issue , 2012, Pages 10-16

  Jalilian, Jaafar ^a   Zahrabi, Hadi ^a   Jalilian, Javad ^a   Soofivand, Fatemeh ^a   Farshadfar, Sanaz ^a   Naderizadeh, Sahar ^a   Rahimi, Neda ^a  

^a ISLAMIC AZAD UNIVERSITY   (Iran)

Author keywords

BN nanotube; Density functional theory; Magnetic properties; Spin polarization; Transition metal

Indexed keywords

EID: 84555169185     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2011.09.026     Document Type: Article

References (26)

1. Delin A., Tosatti E. Magnetic phenomena in 5d transition metal nanowires. Phys. Rev. B 2003, 68:144434.
2. Mokrousov Y., Bihlmayer G., Heinze S., Blugel S. Giant magnetocrystalline anisotropies of 4d transition-metal monowires. Phys. Rev. Lett. 2006, 96:147201.
3. Tung J.C., Guo G.Y. Systematic ab initio study of the magnetic and electronic properties of all 3d transition metal linear and zigzag nanowires. Phys. Rev. B 2007, 76:094413.
4. Ataca C., Cahangirov S., Durgun E., Jang Y.R., Ciraci S. Structural, electronic, and magnetic properties of 3d transition metal monatomic chains: First-principles calculations. Phys. Rev. B 2008, 77:214413.
5. Garcia-Suaez V.M., Ferrer J., Lambert C.J. Tuning the electrical conductivity of nanotube-encapsulated metallocene wires. Phys. Rev. Lett. 2006, 96:106804.
6. Karmakar S., Sharma S.M., Teredesai P.V., Sood A.K. Pressure-induced phase transitions in iron-?lled carbon nanotubes: X-ray diffraction studies. Phys. Rev. B 2004, 69:165414.
7. Ajayan P.M., Colliex C., Lambert J.M., Bernier P., Barbedette L., Tence M., Stephan O. Growth of manganese filled carbon nanofibers in the vapor phase. Phys. Rev. Lett. 1994, 72:1722.
8. Fagan S.B., Mota R., Silva A.J.R.D., Fazzio A. Ab initio study of an iron atom interacting with single-wall carbon nanotubes. Phys. Rev. B 2003, 67:205414.
9. Fagan S.B., Mota R., Silva A.J.R.D., Fazzio A. Electronic and magnetic properties of iron chains on carbon nanotubes. Microelectron. J. 2003, 34:481484.
10. Yagi Y., Briere T.M., Sluiter M.H.F., Kumar V., Farajian A.A., Kawazoe Y. Stable geometries and magnetic properties of single-walled carbon nanotubes doped with 3d transition metals: a first-principles study. Phys. Rev. B 2004, 69:075414.
11. Satishkumar B.C., Govindaraj A., Vanitha P.V., Raychaudhuri A.K., Rao C.N.R. Barkhausen jumps and related magnetic properties of iron nanowires encapsulated in aligned carbon nanotube bundles. Chem. Phys. Lett. 2002, 362:301306.
12. Blase X., Rubio A., Louie G., Cohen M.L. Stability and band gap constancy of boron nitride nanotubes. Europhys. Lett. 1994, 28(5):335-340.
13. Koia Naruhiro, Okua Takeo, Nishijimab Masahiko Fe nanowire encapsulated in boron nitride nanotubes. Solid State Commun. 2005, 136:342-345.
14. Hea K.H., Zhenga G., Kirtman B., Chena Q.L., Wanga X.C., Ji d G.F. First principles study on the electronic structure and effect of vanadium doping of BN nanowires. Solid State Commun. 2010, 150:701-706.
15. Chen Guo-Xiang, Zhang Yan, Wang Dou-Dou, Zhang Jian-Min, Xu Ke-Wei Structural, electronic and magnetic properties of GaN nanotubes filled with nickel nanowires. Comput. Theor. Chem. 2011, 963:1823.
16. Fathalian A., Jalilian J., Shahidi S. First principle study of the electronic and magnetic properties of a single iron atomic chain encapsulated in boron nitrite nanotubes. Solid State Comun. 2011, 151:1635-1639.
17. Hohenberg P., Kohn W. Inhomogeneous electron gas. Phys. Rev. B 1964, 136:864.
18. Kohn W., Sham L.J. Self-consistent equations including exchange and correlation effects. Phys. Rev. A 1965, 140:1133.
19. Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77:3865.
20. Blaha P., Schwarz K., Sorantin P., Trickey S.B. Comput. Phys. Commun. 1990, 59:399.
21. Monkhorst H.J., Pack J.D. Special points for brillonin-zone integrations. Phys. Rev. B 1976, 13:5188.
22. Ederer C., Komelj M., Fahnle M. Phys. Rev. B 2003, 68:052402.
23. Hong J., Wu R.Q. Phys. Rev. B 2003, 67:020406.
24. Spisak D., Hafner J. Phys. Rev. B 2002, 65:235405.
25. Nautiyal T., Rho T.H., Kim K.S. Phys. Rev. B 2004, 69:193404.
26. Wang Su-Fang, Zhang Jian-Min, Xu Ke-Wei Structural, electronic and magnetic properties of Fe nanowires encapsulated in boron nitride nanotubes. Physica B 2010, 405:10351039.