Electronic structure of spin-12 Heisenberg antiferromagnetic systems: Ba2Cu(PO4)2 and Sr2Cu(PO4)2

Sarita S. Salunke, M. A. H. Ahsan, R. Nath, A. V. Mahajan, and I. Dasgupta
Phys. Rev. B 76, 085104 – Published 6 August 2007

Abstract

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 linearized 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 compounds. 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 structures, 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 interaction of Sr2Cu(PO4)2 to that of Ba2Cu(PO4)2 compares excellently with available experimental results.

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  • Received 7 May 2007

DOI:https://doi.org/10.1103/PhysRevB.76.085104

©2007 American Physical Society

Authors & Affiliations

Sarita S. Salunke, M. A. H. Ahsan*, R. Nath, A. V. Mahajan, and I. Dasgupta

  • Department of Physics, Indian Institute of Technology Bombay, Mumbai 400076, India

  • *Present address: Jamia Millia Islamia, New Delhi-110025, India.
  • Present address: Max-Planck-Institute for Chemical Physics of Solids, Nöthnitzer Strasse 40, 01187 Dresden, Germany.
  • dasgupta@phy.iitb.ac.in

Comments & Replies

Reply to “Comment on ‘Electronic structure of spin-12 Heisenberg antiferromagnetic systems: Ba2Cu(PO4)2 and Sr2Cu(PO4)2’ ”

S. Salunke, M. A. H. Ahsan, R. Nath, A. V. Mahajan, and I. Dasgupta
Phys. Rev. B 79, 127102 (2009)

Comment on “Electronic structure of spin-12 Heisenberg antiferromagnetic systems: Ba2Cu(PO4)2 and Sr2Cu(PO4)2

H. Rosner, M. Schmitt, D. Kasinathan, A. Ormeci, J. Richter, S.-L. Drechsler, and M. D. Johannes
Phys. Rev. B 79, 127101 (2009)

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Vol. 76, Iss. 8 — 15 August 2007

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