Multistep Approach to Microscopic Models for Frustrated Quantum Magnets: The Case of the Natural Mineral Azurite

Harald Jeschke, Ingo Opahle, Hem Kandpal, Roser Valentí, Hena Das, Tanusri Saha-Dasgupta, Oleg Janson, Helge Rosner, Andreas Brühl, Bernd Wolf, Michael Lang, Johannes Richter, Shijie Hu, Xiaoqun Wang, Robert Peters, Thomas Pruschke, and Andreas Honecker
Phys. Rev. Lett. 106, 217201 – Published 23 May 2011
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Abstract

The natural mineral azurite Cu3(CO3)2(OH)2 is a frustrated magnet displaying unusual and controversially discussed magnetic behavior. Motivated by the lack of a unified description for this system, we perform a theoretical study based on density functional theory as well as state-of-the-art numerical many-body calculations. We propose an effective generalized spin-1/2 diamond chain model which provides a consistent description of experiments: low-temperature magnetization, inelastic neutron scattering, nuclear magnetic resonance measurements, magnetic susceptibility as well as new specific heat measurements. With this study we demonstrate that the balanced combination of first principles with powerful many-body methods successfully describes the behavior of this frustrated material.

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  • Received 6 December 2010

DOI:https://doi.org/10.1103/PhysRevLett.106.217201

© 2011 American Physical Society

Authors & Affiliations

Harald Jeschke1, Ingo Opahle1, Hem Kandpal2, Roser Valentí1, Hena Das3, Tanusri Saha-Dasgupta3, Oleg Janson4, Helge Rosner4, Andreas Brühl5, Bernd Wolf5, Michael Lang5, Johannes Richter6, Shijie Hu7, Xiaoqun Wang7, Robert Peters8, Thomas Pruschke9, and Andreas Honecker9

  • 1Institut für Theoretische Physik, Goethe-Universität Frankfurt am Main, 60438 Frankfurt am Main, Germany
  • 2IFW Dresden, Post Office Box 270116, 01171 Dresden, Germany
  • 3Satyandranath Bose National Centre for Basic Sciences, Kolkata 700098, India
  • 4Max Planck Institute for Chemical Physics of Solids, 01187 Dresden, Germany
  • 5Physikalisches Institut, Goethe-Universität Frankfurt am Main, 60438 Frankfurt am Main, Germany
  • 6Institut für Theoretische Physik, Universität Magdeburg, Post Office Box 4120, 39016 Magdeburg, Germany
  • 7Department of Physics, Renmin University of China, Beijing 100872, China
  • 8Department of Physics, Graduate School of Science, Kyoto University, Kyoto 606-8502, Japan
  • 9Institut für Theoretische Physik, Georg-August-Universität Göttingen, 37077 Göttingen, Germany

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Issue

Vol. 106, Iss. 21 — 27 May 2011

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