DFT and Falicov-Kimball Model Approach to Cr_{9} Molecular Ring

• Authors: B. Brzostowski , M. Wojciechowski , R. Lemański , G. Kamieniarz , G. Timco , F. Tuna , R. Winpenny
• Languages of publication: EN

Abstracts

EN

Based on density functional theory (DFT) calculations, we present electronic and magnetic properties of nanometallic homo-nuclear chromium-based molecular rings Cr_{9}F_{9}Cl_{2}(O_{2}C-C(CH_{3})_{3})_{17} recently synthesized. The magnetic moments are calculated, the spin density maps are discussed and the exchange interaction parameter is extracted. The complementary studies are carried out using the Falicov-Kimball model which reproduces very well the energy levels determined by different magnetic broken symmetry configurations obtained by DFT.

Keywords

EN

75.50.Xx; 71.15.Mb; 73.22.-f; 75.30.Et

Discipline

• 75.30.Et: Exchange and superexchange interactions(see also 71.70.Gm Exchange interactions)
• 73.22.-f: Electronic structure of nanoscale materials and related systems
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections
• 75.50.Xx: Molecular magnets

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2014
• Volume: 126
• Issue: 1
• Pages: 270-271

Dates

published

2014-07

Contributors

author

B. Brzostowski

• Institute of Physics, University of Zielona Góra, ul. Prof. Szafrana 4a, 65-516 Zielona Góra, Poland

author

M. Wojciechowski

• Institute of Physics, University of Zielona Góra, ul. Prof. Szafrana 4a, 65-516 Zielona Góra, Poland

author

R. Lemański

• Institute of Low Temp. & Struct. Research, Polish Academy of Sciences, ul. Okólna 2, 50-422 Wrocław, Poland

author

G. Kamieniarz

• Faculty of Physics, A. Mickiewicz University, ul. Umultowska 85, 61-614 Poznań, Poland

author

G. Timco

• School of Chemistry and Photon Science Institute, The University of Manchester, Manchester M13 9PL, UK

author

F. Tuna

• School of Chemistry and Photon Science Institute, The University of Manchester, Manchester M13 9PL, UK

author

R. Winpenny

• School of Chemistry and Photon Science Institute, The University of Manchester, Manchester M13 9PL, UK

References

• [1] D. Gatteschi, R. Sessoli, J. Villain, Molecular nanomagnets Oxford University Press, Oxford 2006
• [2] M.L. Baker, T. Guidi, S. Carretta, J. Ollivier, H. Mutka, H.U. Gudel, G.A. Timco, E.J.L McInnes, G. Amoretti, R.E.P. Winpenny, P. Santini, Nature Physics 8, 906 (2012), doi: 10.1038/nphys2431
• [3] T. Ślusarski, B. Brzostowski, D. Tomecka, G. Kamieniarz, J. Nanosci. Nanotechnol. 11, 9080 (2011), doi: 10.1166/jnn.2011.4300
• [4] B. Brzostowski, R. Lemański, T. Ślusarski, D. Tomecka, G. Kamieniarz, J. Nanopart. Res. 15, 1528 (2013), doi: 10.1007/s11051-013-1528-2
• [5] M.L. Baker, G.A. Timco, S. Piligkos, J.S. Mathieson, H. Mutka, F. Tuna, P. Kozłowski, M. Antkowiak, T. Guidi, T. Gupta, H. Rath, R.J. Woolfson, G. Kamieniarz, R.G. Pritchard, H. Weihe, L. Cronin, G. Rajaraman, D. Collison, E.J.L. McInnes, R.E.P. Winpenny, PNAS 109, 19113 (2012), doi: 10.1073/pnas.1213127109
• [6] M. Antkowiak, P. Kozłowski, G. Kamieniarz, G.A. Timco, F. Tuna, R.E.P. Winpenny, Phys. Rev. B 87, 184430 (2013), doi: 10.1103/PhysRevB.87.184430
• [7] P. Kozłowski, M. Antkowiak, G. Kamieniarz, J. Nanopart. Res. 13, 6093 (2011), doi: 10.1007/s11051-011-0337-8
• [8] J.M. Soler, E. Artacho, J.D. Gale, A. García, J. Junquera, P Ordejón, D. Sánchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002), doi: 10.1088/0953-8984/14/11/302
• [9] P. Werner, E. Gull, A.J. Millis, Phys. Rev. B 79, 115119 (2009), doi: 10.1103/PhysRevB.79.115119

Identifiers

DOI

10.12693/APhysPolA.126.270