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First-principles study of spin-electric coupling in a {Cu3} single molecular magnet
Linnéuniversitetet, Fakultetsnämnden för naturvetenskap och teknik, Institutionen för datavetenskap, fysik och matematik, DFM. (Condensed Matter Physics)
Linnéuniversitetet, Fakultetsnämnden för naturvetenskap och teknik, Institutionen för datavetenskap, fysik och matematik, DFM.
Linnéuniversitetet, Fakultetsnämnden för naturvetenskap och teknik, Institutionen för datavetenskap, fysik och matematik, DFM. (Condensed Matter Physics)ORCID-id: 0000-0003-4489-7561
Naval Research Laboratory, USA.
2010 (engelsk)Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 82, nr 15, s. article number-155446Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

We report on a study of the electronic and magnetic properties of the triangular antiferromagnetic {Cu3} single-molecule magnet, based on spin-density-functional theory. Our calculations show that the low-energy magnetic properties are correctly described by an effective three-site spin s = 1/2 Heisenberg model, with an antiferromagnetic exchange coupling J approximate to 5 meV. The ground-state manifold of the model is composed of two degenerate spin S = 1/2 doublets of opposite chirality. Due to lack of inversion symmetry in the molecule these two states are coupled by an external electric field, even when spin-orbit interaction is absent. The spin-electric coupling can be viewed as originating from a modified exchange constant delta J induced by the electric field. We find that the calculated transition rate between the chiral states yields an effective electric dipole moment d = 3.38 x 10(-33) C m approximate to e10(-4)a, where a is the Cu separation. For external electric fields epsilon approximate to 10(8) V/m this value corresponds to a Rabi time tau approximate to 1 ns and to a delta J on the order of a few mu eV.

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2010. Vol. 82, nr 15, s. article number-155446
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Naturvetenskap, Fysik
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URN: urn:nbn:se:lnu:diva-7453DOI: 10.1103/PhysRevB.82.155446Scopus ID: 2-s2.0-78149273503OAI: oai:DiVA.org:lnu-7453DiVA, id: diva2:344276
Tilgjengelig fra: 2010-08-18 Laget: 2010-08-18 Sist oppdatert: 2017-12-12bibliografisk kontrollert

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