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Electronic structure and magnetic properties of the spin-gap compound Cu2(PO3)2CH2: Magnetic versus structural dimers

M. Schmitt, A. A. Gippius, K. S. Okhotnikov, W. Schnelle, K. Koch, O. Janson, W. Liu, Y.-H. Huang, Y. Skourski, F. Weickert, M. Baenitz, and H. Rosner
Phys. Rev. B 81, 104416 – Published 18 March 2010
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Abstract

A joint experimental and theoretical investigation of the spin 1/2 system Cu2(PO3)2CH2 suggests a description of this compound as coupled alternating antiferromagnetic Heisenberg chains. Magnetic susceptibility, specific heat, nuclear magnetic resonance, nuclear quadrupole resonance, and high-field magnetization measurements evidence a spin gap of about 25 K. Surprisingly, the leading antiferromagnetic exchange of about 75 K can be assigned by density-functional band-structure calculations to a coupling between the structural Cu2O6 dimers, whereas the coupling within these dimers is strongly reduced due to sizable ferromagnetic contributions. The coupling within the structural dimers competes with a number of long-range couplings. The present available experimental data can be consistently described in a scenario of coupled alternating chains. The proposed model should be considered as a minimal model for an appropriate description of this compound.

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  • Received 7 December 2009

DOI:https://doi.org/10.1103/PhysRevB.81.104416

©2010 American Physical Society

Authors & Affiliations

M. Schmitt1, A. A. Gippius1,2, K. S. Okhotnikov2, W. Schnelle1, K. Koch1, O. Janson1, W. Liu1, Y.-H. Huang1, Y. Skourski3, F. Weickert1,3, M. Baenitz1, and H. Rosner1

  • 1Max Planck Institute for Chemical Physics of Solids, 01187 Dresden, Germany
  • 2Moscow State University, 119992 Moscow, Russia
  • 3Dresden High Magnetic Field Laboratory, 01328 Dresden, Germany

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Issue

Vol. 81, Iss. 10 — 1 March 2010

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