Mapping of the DFT Spin Configuration Energies of Cr8Cd Molecular Ring onto the Energy Structure of Falicov-Kimball Model

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

Abstracts

EN

A comprehensive study of electronic and magnetic properties of a recently synthesized nonametalic chromium-based heteronuclear molecule Cr₈CdF₉(O₂C-C(CH₃)₃)₁₈ is presented, using DFT and Falicov-Kimball (FK) model approach. The magnetic moments are calculated and the spin charge density map is discussed. The exchange coupling parameters between transition metals ions are extracted, taking into account all the nonequivalent spin configurations. It is demonstrated that the energies of the spin configurations can be reproduced by the FK model with a set of parameters consistent with that for the parent Cr8 molecule. For molecular ring considered, the ground state corresponds to the antiferromagnetic configuration and the ferromagnetic configuration yields the highest energy.

Keywords

EN

75.50.Xx; 71.15.Mb; 73.22.-f; 75.30.Et; 31.15.E-; 71.10.-w

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
• 31.15.E-: Density-functional theory
• 71.10.-w: Theories and models of many-electron 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: 2015
• Volume: 127
• Issue: 2
• Pages: 410-412

Dates

published

2015-02

Contributors

author

M. Wojciechowski

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

author

B. Brzostowski

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

author

R. Lemański

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

author

G. Kamieniarz

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

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Identifiers

DOI

10.12693/APhysPolA.127.410