PMID: 11327980May 1, 2001Paper

Hamiltonian of the V15 spin system from first-principles density-functional calculations

Physical Review Letters
Jens KortusMark R Pederson

Abstract

We report first-principles all-electron density-functional-based studies of the electronic structure, magnetic ordering, and anisotropy for the V15 molecular magnet. From these calculations, we determine a Heisenberg Hamiltonian with five antiferromagnetic and one ferromagnetic exchange couplings. We perform direct diagonalization to determine the temperature dependence of the susceptibility. This Hamiltonian reproduces the experimentally observed spin S = 1/2 ground state and low-lying S = 3/2 excited state. A small anisotropy term is necessary to account for the temperature independent part of the magnetization curve.

References

Apr 15, 1990·Physical Review. B, Condensed Matter·M R Pederson, K A Jackson
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Citations

Apr 14, 2010·Dalton Transactions : an International Journal of Inorganic Chemistry·Nicolas ClémentRichard Welter
Sep 1, 2006·The Journal of Chemical Physics·Boris TsukerblatAchim Müller
Nov 26, 2008·The Journal of Chemical Physics·Juan E Peralta, Veronica Barone
Dec 22, 2009·Dalton Transactions : an International Journal of Inorganic Chemistry·Paul KögerlerAchim Müller
Oct 7, 2016·Physical Chemistry Chemical Physics : PCCP·Thomas DresselhausJohannes Neugebauer
Apr 30, 2003·Journal of Computational Chemistry·Eliseo RuizPere Alemany
Dec 17, 2008·Dalton Transactions : an International Journal of Inorganic Chemistry·Suyun JiePierre Braunstein
Jul 8, 2014·Physical Chemistry Chemical Physics : PCCP·A ErlebachM Sierka
Apr 12, 2013·Physical Review Letters·A ChiesaE Pavarini
Nov 11, 2019·The Journal of Chemical Physics·Alexander I JohnsonMark R Pederson
Jan 12, 2010·Journal of Chemical Theory and Computation·Rémi MauriceCoen de Graaf
Jan 26, 2002·Science·Y D ParkB T Jonker

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