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

B. Brzostowski; M. Wojciechowski; G. Kamieniarz

doi:10.12693/APhysPolA.131.961

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Acta Physica Polonica A

2017 | 131 | 4 | 961-963

Article title

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

Authors

B. Brzostowski , M. Wojciechowski , G. Kamieniarz

Content

http://przyrbwn.icm.edu.pl/APP/PDF/131/a131z4p114.pdf [remote]

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Abstracts

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

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

Publisher

Institute of Physics, Polish Academy of Sciences

Journal

Acta Physica Polonica A

Year

2017

Volume

131

Issue

Pages

961-963

Physical description

Dates

published

2017-04

References

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Document Type

Publication order reference

YADDA identifier

bwmeta1.element.bwnjournal-article-appv131n4114kz

Identifiers

DOI

10.12693/APhysPolA.131.961