Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2006-08-28
Phys. Rev. B, 75, 024404 (2007)
Physics
Condensed Matter
Strongly Correlated Electrons
9 pages, 7 figures. For high resolution figures, please contact the authors
Scientific paper
10.1103/PhysRevB.75.024404
We present a microscopic study of the electronic and magnetic properties of the newly synthesized Cu(II)-spin tetrahedron-based Cu4Te5O12Cl4 compound based on Density Functional calculations and on ab initio-derived effective models. In view of these results, we discuss the origin of the observed differences in behavior between this system and the structurally similar and much studied Cu2Te2O5Cl2. Since the Br analog of the title compound has not been synthesized yet, we derive the crystal structure of Cu4Te5O12Br4 by geometry optimization in an ab initio molecular dynamics calculation and investigate the effect of substituting Cl by Br as well as the possible magnetic behavior of this system and compare with the recently studied sister compound, Cu2Te2O5Br2.
Jeschke Harald O.
Rahaman Badiur
Saha-Dasgupta Tanusri
Valenti Roser
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