Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2007-09-14
PHYSICAL REVIEW B 76, 085104 2007
Physics
Condensed Matter
Strongly Correlated Electrons
6 pages, 4 figures
Scientific paper
10.1103/PhysRevB.76.085104
We 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.
Ahsan M. A. H.
Dasgupta Indra
Mahajan A. V.
Nath Rajender
Salunke Sarita S.
No associations
LandOfFree
Electronic structure of spin 1/2 Heisenberg antiferromagnetic systems: Ba_2Cu(PO_4)_2 and Sr_2Cu(PO_4)_2 does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Electronic structure of spin 1/2 Heisenberg antiferromagnetic systems: Ba_2Cu(PO_4)_2 and Sr_2Cu(PO_4)_2, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Electronic structure of spin 1/2 Heisenberg antiferromagnetic systems: Ba_2Cu(PO_4)_2 and Sr_2Cu(PO_4)_2 will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-616249