DFT and falicov-kimball model approach to Cr9 molecular ring

B. Brzostowski; M. Wojciechowski; R. Lemański; G. Kamieniarz; G. A. Timco; F. Tuna; R. E P Winpenny

doi:10.12693/APhysPolA.126.270

DFT and falicov-kimball model approach to Cr9 molecular ring

B. Brzostowski, M. Wojciechowski, R. Lemański, G. Kamieniarz, G. A. Timco, F. Tuna, R. E P Winpenny

Research output: Contribution to journal › Article › peer-review

Abstract

Based on density functional theory (DFT) calculations, we present electronic and magnetic properties of nanometallic homo-nuclear chromium-based molecular rings Cr9F9Cl2(O2C- C(CH3)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.

Original language	English
Pages (from-to)	270-271
Number of pages	1
Journal	Acta Physica Polonica A : General Physics, Physics of Condensed Matter, Optics and Quantum Electronics, Atomic and Molecular Physics, Applied Physics
Volume	126
Issue number	1
DOIs	https://doi.org/10.12693/APhysPolA.126.270
Publication status	Published - 2014

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10.12693/APhysPolA.126.270

http://przyrbwn.icm.edu.pl/APP/PDF/126/a126z1p130.pdf

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Brzostowski, B., Wojciechowski, M., Lemański, R., Kamieniarz, G., Timco, G. A., Tuna, F., & Winpenny, R. E. P. (2014). DFT and falicov-kimball model approach to Cr9 molecular ring. Acta Physica Polonica A : General Physics, Physics of Condensed Matter, Optics and Quantum Electronics, Atomic and Molecular Physics, Applied Physics , 126(1), 270-271. https://doi.org/10.12693/APhysPolA.126.270

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title = "DFT and falicov-kimball model approach to Cr9 molecular ring",

abstract = "Based on density functional theory (DFT) calculations, we present electronic and magnetic properties of nanometallic homo-nuclear chromium-based molecular rings Cr9F9Cl2(O2C- C(CH3)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.",

author = "B. Brzostowski and M. Wojciechowski and R. Lema{\'n}ski and G. Kamieniarz and Timco, {G. A.} and F. Tuna and Winpenny, {R. E P}",

year = "2014",

doi = "10.12693/APhysPolA.126.270",

language = "English",

volume = "126",

pages = "270--271",

journal = "Acta Physica Polonica A : General Physics, Physics of Condensed Matter, Optics and Quantum Electronics, Atomic and Molecular Physics, Applied Physics ",

publisher = "Polish Academy of Sciences",

number = "1",

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Brzostowski, B, Wojciechowski, M, Lemański, R, Kamieniarz, G, Timco, GA, Tuna, F & Winpenny, REP 2014, 'DFT and falicov-kimball model approach to Cr9 molecular ring', Acta Physica Polonica A : General Physics, Physics of Condensed Matter, Optics and Quantum Electronics, Atomic and Molecular Physics, Applied Physics , vol. 126, no. 1, pp. 270-271. https://doi.org/10.12693/APhysPolA.126.270

DFT and falicov-kimball model approach to Cr9 molecular ring. / Brzostowski, B.; Wojciechowski, M.; Lemański, R. et al.
In: Acta Physica Polonica A : General Physics, Physics of Condensed Matter, Optics and Quantum Electronics, Atomic and Molecular Physics, Applied Physics , Vol. 126, No. 1, 2014, p. 270-271.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - DFT and falicov-kimball model approach to Cr9 molecular ring

AU - Brzostowski, B.

AU - Wojciechowski, M.

AU - Lemański, R.

AU - Kamieniarz, G.

AU - Timco, G. A.

AU - Tuna, F.

AU - Winpenny, R. E P

PY - 2014

Y1 - 2014

N2 - Based on density functional theory (DFT) calculations, we present electronic and magnetic properties of nanometallic homo-nuclear chromium-based molecular rings Cr9F9Cl2(O2C- C(CH3)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.

AB - Based on density functional theory (DFT) calculations, we present electronic and magnetic properties of nanometallic homo-nuclear chromium-based molecular rings Cr9F9Cl2(O2C- C(CH3)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.

U2 - 10.12693/APhysPolA.126.270

DO - 10.12693/APhysPolA.126.270

M3 - Article

VL - 126

SP - 270

EP - 271

JO - Acta Physica Polonica A : General Physics, Physics of Condensed Matter, Optics and Quantum Electronics, Atomic and Molecular Physics, Applied Physics

JF - Acta Physica Polonica A : General Physics, Physics of Condensed Matter, Optics and Quantum Electronics, Atomic and Molecular Physics, Applied Physics

IS - 1

ER -

DFT and falicov-kimball model approach to Cr9 molecular ring

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