First-principles modeling of magnetic excitations in Mn-12 / Mazurenko V. V.,Kvashnin Y. O.,Jin Fengping,De Raedt H. A.,Lichtenstein A. I.,Katsnelson M. I. // PHYSICAL REVIEW B. - 2014. - V. 89, l. 21.

ISSN/EISSN:

1098-0121 / 1550-235X

Type:

Article

Abstract:

We have developed a fully microscopic theory of magnetic properties of the prototype molecular magnet Mn-12. First, the intramolecular magnetic properties have been studied by means of first-principles density functional based methods, with local correlation effects being taken into account within the local density approximation plus U (LDA + U) approach. Using the magnetic force theorem, we have calculated the interatomic isotropic and anisotropic exchange interactions and full tensors of single-ion anisotropy for each Mn ion. Dzyaloshinskii-Moriya (DM) interaction parameters turned out to be unusually large, reflecting a low symmetry of magnetic pairs in molecules, in comparison with bulk crystals. Based on these results we predict a distortion of ferrimagnetic ordering due to DM interactions. Further, we use an exact diagonalization approach allowing one to work with as large a Hilbert space dimension as 108 without any particular symmetry (the case of the constructed magnetic model). Based on the computational results for the excitation spectrum, we propose a distinct interpretation of the experimental inelastic neutron scattering spectra.

Author keywords:

AUGMENTED-WAVE METHOD; MAGNETOCRYSTALLINE ANISOTROPY; EXCHANGE INTERACTIONS; ELECTRONIC-STRUCTURE; MOLECULES; SPECTRA; ALLOYS

DOI:

10.1103/PhysRevB.89.214422

Web of Science ID:

ISI:000338282300005

Соавторы в МНС:

Другие поля

Поле	Значение
Month	JUN 26
Publisher	AMER PHYSICAL SOC
Address	ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Language	English
Article-Number	214422
EISSN	1550-235X
Keywords-Plus	AUGMENTED-WAVE METHOD; MAGNETOCRYSTALLINE ANISOTROPY; EXCHANGE INTERACTIONS; ELECTRONIC-STRUCTURE; MOLECULES; SPECTRA; ALLOYS
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
ResearcherID-Numbers	Mazurenko, Vladimir/P-9241-2017 Lichtenstein, Alexander/K-8730-2012 Katsnelson, Mikhail/D-4359-2012 Jin, Fengping/C-9541-2013
ORCID-Numbers	Lichtenstein, Alexander/0000-0003-0152-7122 De Raedt, Hans/0000-0001-8461-4015
Funding-Acknowledgement	European Research Council {[}338957-FEMTO/NANO]; Ministry of Education and Science of the Russian Federation {[}1751]
Funding-Text	We thank I. V. Solovyev and D. W. Boukhvalov for helpful discussions and M. V. Valentyuk for technical assistance with LDA calculations. M. I. K. acknowledges financial support from European Research Council, Advanced Grant No. 338957-FEMTO/NANO. The work of V. V. M. is supported by the Ministry of Education and Science of the Russian Federation, Project No. 1751.
Number-of-Cited-References	35
Usage-Count-Last-180-days	4
Usage-Count-Since-2013	29
Journal-ISO	Phys. Rev. B
Doc-Delivery-Number	AK2XA