Tetrahedra system Cu4 OCl6 daca4: High-temperature manifold of molecular configurations governing low-temperature properties
(2008) Physical Review B - Condensed Matter and Materials Physics — Vol. 77, n° 22, p. 1-11 (2008)
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- Authors
- Abstract
- The Cu4 OCl6 daca4 system composed of isolated Cu2+ S=1/2 tetrahedra with antiferromagnetic exchange should exhibit the properties of a frustrated quantum spin system. Ab initio density functional theory calculations for electronic structure and molecular dynamics computations suggest a complex interplay between magnetic exchange, electron delocalization, and molecular vibrations. Yet, extensive experimental characterization of Cu4 OCl6 daca4 by means of synchrotron x-ray diffraction, magnetization, specific heat, and inelastic neutron scattering reveal that properties of the real material can be only partly explained by proposed theoretical models as the low-temperature properties seem to be governed by a manifold of molecular configurations coexisting at high temperatures. © 2008 The American Physical Society.
- Affiliations
ESRF, Grenoble (france) Chimie
Citations
Zaharko, O., Mesot, J., Salguero, L. A., Valentí, R., Zbiri, M., Johnson, M., Filinchuk, Y., Klemke, B., Kiefer, K., Mys’kiv, M., Strässle, Th., & Mutka, H. (2008). Tetrahedra system Cu4 OCl6 daca4: High-temperature manifold of molecular configurations governing low-temperature properties. Physical Review B - Condensed Matter and Materials Physics, 77(22), 1-11. https://doi.org/10.1103/PhysRevB.77.224408 (Original work published 2008)