Defect controlled magnetism in FeP/graphene/Ni(111)

Scientific Reports

Volumn 3, Issue , 2013, Pages

  Bhandary, Sumanta ^a   Eriksson, Olle ^a   Sanyal, Biplab ^a  

^a UPPSALA UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84890146803     PISSN: None     EISSN: 20452322     Source Type: Journal    
DOI: 10.1038/srep03405     Document Type: Article

References (36)

1. Wende, H. et al. Substrate-induced magnetic ordering and switching of iron porphyrin molecules. Nat. Mater. 6, 516-520 (2007). (Pubitemid 47143455)
2. Dediu, V. A., Hueso, L. E. & Taliani, C. Spin routes in organic semiconductors. Nature Mater. 8, 707-716 (2009).
3. Leoni, T. et al. Controlling the Charge State of a Single Redox Molecular Switch. Phys. Rev. Lett. 106, 216103 (2011).
4. Bhandary, S. et al.Manipulation of spin state of iron porphyrin by chemisorption on magnetic substrates. Phys. Rev. B 88, 024401 (2013).
5. Bhandary, S. et al. Graphene as a Reversible Spin Manipulator of Molecular Magnets. Phys. Rev. Lett. 107, 257202 (2011).
6. Geim, A. K. & Novoselov, K. S. The rise of graphene. Nature Mater. 6, 183-191 (2007). (Pubitemid 46353764)
7. Castro Neto, A. H., Guinea, F., Peres, N. M., Novoselov, K. S. & Geim, A. K. The electronic properties of graphene. Rev. Mod. Phys. 81, 109-162 (2009).
8. Geim, A. K. Graphene: Status and Prospects Science 324, 1530-1534 (2009).
9. Yazyev, O. V. Emergence of magnetism in graphene materials and nanostructures. Rep. Prog. Phys. 73, 056501 (2010).
10. Weser, M. et al. Induced magnetism of carbon atoms at the graphene/Ni(111) interface. Appl. Phys. Lett. 96, 012504 (2010).
11. Gass, M. H. et al. Free-standing graphene at atomic resolution. Nat. Nanotech. 3, 676-681 (2008).
12. Hashimoto, A., Suenaga, K., Gloter, A., Urita, K. & Iijima, S. Direct evidence for atomic defects in graphene layers. Nature 430, 870-873 (2004). (Pubitemid 39119210)
13. Ugeda, M. M. et al. Electronic and structural characterization of divacancies in irradiated graphene. Phys. Rev. B 85, 121402(R) (2012).
14. Meyer, J. C. et al. Direct Imaging of Lattice Atoms and Topological Defects in Graphene Membranes. Nano Lett. 8, 3582-3586 (2008).
15. Mittendorfer, F. et al. Graphene on Ni(111): Strong interaction and weak adsorption. Phys. Rev. B 84, 201401(R) (2011).
16. Hajati, Y. et al. Improved gas sensing activity in structurally defected bilayer graphene. Nanotechnology 23, 505501 (2012).
17. Sanyal, B., Eriksson, O., Jansson, U. & Grennberg, H. Molecular adsorption in graphene with divacancy defects. Phys. Rev. B 79, 113409 (2009).
18. Miller, C. W. et al. Quantitative structural analysis of organic thin films: An x-ray diffraction study. Phys. Rev. B 72, 104113 (2005).
19. Cole, G. M. & Garrett, B. B. Atomic and Molecular Spin-Orbit Coupling Constants for 3d Transition Metal Ions. Inorg. Chem. 9, 1898-1902 (1970).
20. Sipr, O.,Minar, J. & Ebert, H. On the importance of themagnetic dipole term Tz in analyzing X-ray magnetic circular dichroism spectra of clusters. Eur. Phys. Lett. 87, 67007 (2007).
21. Stepanow, S. et al. Spin and Orbital Magnetic Moment Anisotropies of Monodispersed Bis(Phthalocyaninato)Terbium on a Copper Surface. JACS Comm. 132, 11900-11901 (2010).
22. Wu, R. & Freeman, A. J. Limitation of the Magnetic-Circular-Dichroism Spin Sum Rule for Transition Metals and Importance of the Magnetic Dipole Term. Phys. Rev. Lett. 73, 1994 (1994).
23. Stohr, J. & Konig, H. Determination of Spin- and Orbital- MomentAnisotropies in Transition Metals by Angle-Dependent X-Ray Magnetic Circular Dichroism. Phys. Rev. Lett. 75, 3748 (1995).
24. Oguchi, T. & Shishidou, T. Anisotropic property of magnetic dipole in bulk, surface, and overlayer systems. Phys. Rev. B 70, 024412 (2004).
25. Baldovi, J. J. et al. Rational Design of Single-Ion Magnets and Spin Qubits Based on Mononuclear Lanthanoid Complexes. Inorg. Chem. 51, 12565-12574 (2012).
26. G-Coca, S., Cremades, E., A-Alcalde, N. & Ruiz, E. Mononuclear Single-Molecule Magnets: Tailoring the Magnetic Anisotropy of First-Row Transition-Metal Complexes. JACS 135, 7010-7018 (2013).
27. Kresse, G. & Hafner, J. Ab initiomolecular dynamics for liquid metals. Phys. Rev. B 47, R558 (1993).
28. Kresse, G. & Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169 (1996).
29. Anisimov, V. I., Aryasetiawan, F. & Lichtenstein, A. I. First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA 1 U method. J. Phys.:Condens. Matter 9, 767-808 (1997). (Pubitemid 127614146)
30. Panchmatia, P. M., Sanyal, B. & Oppeneer, P. M.GGA1Umodeling of structural, electronic, and magnetic properties of iron porphyrin-type molecules. Chem. Phys. 343, 47-60 (2008).
31. Rondinelli, J. M. & Spaldin, N. A. Structural effects on the spin-state transition in epitaxially strained LaCoO3 films. Phys. Rev. B 79, 054409 (2009).
32. Hsu, H., Blaha, P., Cococcioni, M. & Wentzcovitch, R. M. Spin-state crossover and hyperfine interactions of ferric iron in MgSiO3 perovskite. Phys. Rev. Lett. 106, 118501 (2011).
33. Kulik, H. J., Cococcioni, M., Scherlis, D. A. & Marzari, N. Density functional theory in transition-metal chemistry: A self-consistent Hubbard U approach. Phys. Rev. Lett. 97, 103001 (2006).
34. Himmetoglu, B.,Wentzcovitch, R. M. & Cococcioni, M. First-principles study of electronic and structural properties of CuO. Phys. Rev. B 84, 115108 (2011).
35. Scherlis, D. A., Cococcioni, M., Sit, P. & Marzari, N. Simulation of heme using DFT 1 U: A step toward accurate spin-state energetics. J. Phys. Chem. B 111, 7384-7391 (2007). (Pubitemid 47152527)
36. Grimme, S. Semiempirical GGA-type density functional constructed with a longrange dispersion correction. J. Comp Chem. 27, 1787-1799 (2006). (Pubitemid 44672561)