Exchange interactions in oxovanadium phosphates: towards the understanding of the magnetic patterns |
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| Authors: | S bastien Petit, Serguei A. Borshch,Vincent Robert |
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| Affiliation: | a Institut de Recherches sur la Catalyse, (IRC) UPR 5401, Theorie et Modelisation, 2, Avenue Albert Einstein, 69626, Villeurbanne Cedex, France;b Laboratoire de Chimie Théorique et des Matériaux Hybrides, Ecole Normale Supérieure de Lyon, 46, Allée d'Italie, 69364, Lyon Cedex 07, France;c Université Claude Bernard LyonI, 43, Boulevard du 11 Novembre 1918, 69622, Villeurbanne Cedex, France |
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| Abstract: | We report the calculations of exchange magnetic constants in a series of vanadium phosphorus oxides for which structural and magneto-chemical data are available. Four different types of dimers have been extracted from the crystal lattices in all solids studied. On the basis of a combined density functional theory broken symmetry approach, our calculations on molecular models allow us to define schemes of magnetic interactions. The largest absolute magnetic interaction is provided by the double O–P–O and di-μ-oxo bridges, suggestive of an alternating dimer chain model and an isolated dimer one for the VO(HPO4)·0.5H2O and α-VO(HPO4)·2H2O phases, respectively. Conversely, VO(HPO4)·4H2O is consistent with a bi-dimensional magnetic pattern whereas VO(H2PO4)2 and α-VO(PO3)2 with three-dimensional magnetic schemes. The use of dimer models has been justified by the analysis of higher-nuclearity clusters. |
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| Keywords: | Vanadium phosphorus oxides Magnetic properties Exchange interactions |
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