The Study of Magnetic Molecules Containing Cr₉ Chromium-Based Rings within Density Functional Theory

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

Abstracts

EN

We examine the electronic and magnetic properties of three frustrated Cr₉ molecules with a single bond defect using density functional theory method. Five non-equivalent broken-symmetry spin configurations with S=±3/2 for Cr are considered, the corresponding differences between the total energies are calculated and the exchange interaction parameters J extracted using different scenarios. We find that the couplings for all molecules are antiferrimagnetic. We also estimate the fundamental gaps and in addition, the high occupied molecular orbitals and low occupied molecular orbitals are plotted and discussed.

Keywords

EN

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

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
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections
• 75.50.Xx: Molecular magnets

• Journal: Acta Physica Polonica A
• Year: 2017
• Volume: 131
• Issue: 4
• Pages: 961-963

Dates

published

2017-04

Contributors

author

B. Brzostowski

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

author

M. Wojciechowski

• Institute of Physics, University of Zielona Góra, ul. Prof. Z. Szafrana 4a, 65-516 Zielona Góra, 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.131.961