Electronic structure of spin 1/2 Heisenberg antiferromagnetic systems: Ba_2Cu(PO_4)_2 and Sr_2Cu(PO_4)_2

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dc.creatorSalunke, Sarita S.
dc.creatorAhsan, M. A. H.
dc.creatorNath, R.
dc.creatorMahajan, A. V.
dc.creatorDasgupta, I.
dc.date2007-09-14
dc.date.accessioned2026-07-07T08:29:37Z
dc.date.available2026-07-07T08:29:37Z
dc.descriptionWe have employed first principles calculations to study the electronic structure and magnetic properties of the low-dimensional phosphates, Ba2Cu(PO4)2 and Sr2Cu(PO4)2. Using the self-consistent tight-binding lin- earized muffin-tin orbital method and the Nth order muffin-tin orbital method, we have calculated the various intrachain as well as the interchain hopping parameters between the magnetic ions Cu2+ for both the com- pounds. We find that the nearest-neighbor intrachain hopping t is the dominant interaction suggesting the compounds to be indeed one dimensional. Our analysis of the band dispersion, orbital projected band struc- tures, and the hopping parameters confirms that the Cu2+-Cu2+ super-super exchange interaction takes place along the crystallographic b direction mediated by O-P-O. We have also analyzed in detail the origin of short-range exchange interaction for these systems. Our ab initio estimate of the ratio of the exchange inter- action of Sr2Cu(PO4)2 to that of Ba2Cu(PO4)2 compares excellently with available experimental results.
dc.description6 pages, 4 figures
dc.identifierhttps://arxiv.org/abs/0709.2228
dc.identifierhttp://arxiv.org/abs/0709.2228
dc.identifierPHYSICAL REVIEW B 76, 085104 2007
dc.identifierdoi:10.1103/PhysRevB.76.085104
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/137996
dc.subjectStrongly Correlated Electrons
dc.titleElectronic structure of spin 1/2 Heisenberg antiferromagnetic systems: Ba_2Cu(PO_4)_2 and Sr_2Cu(PO_4)_2
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