Microscopic model for the novel frustrated Cu(II)-spin tetrahedron-based Cu4Te5O12X4 (X=Cl, Br) systems

Abstract

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.

arXiv comment9 pages, 7 figures. For high resolution figures, please contact the authors

References in corpus (13)

• Muffin Tin Orbitals of Arbitrary Order
• Evidence for an unconventional magnetic instability in the spin-tetrahedra system Cu_2Te_2O_5Br_2
• Longitudinal magnon in the tetrahedral spin system Cu2Te2O5Br2 near quantum criticality
• Magnetism of a tetrahedral cluster spin-chain
• Investigation of the oxohalogenide Cu4Te5O12Cl4 with weakly coupled Cu(II) tetrahedra
• Halogen-mediated exchange in the coupled-tetrahedra quantum spin systems Cu2Te2O5X2 (X=Br,Cl)
• Incommensurate magnetic ordering in $C{u}_{2}T{e}_2{O}_5{X}_2$ (X=Cl,Br) studied by neutron diffraction
• Incommensurate magnetic ordering in Cu2Te2O5X2 (X=Cl, Br) studied by single crystal neutron diffraction
• Magnetic Raman scattering of the ordered tetrahedral spin-1/2 clusters in Cu_2Te_2O_5(Br_(1-x)Cl_x)_2 compounds
• Na2V3O7, a frustrated nanotubular system with spin-1/2 diamond rings
• Weak antiferromagnetism and dimer order in quantum systems of coupled tetrahedra
• Unusual criticality of Cu2Te2O5Br2 under pressure
• The effect of externally applied pressure on the magnetic behavior of Cu2Te2O5(BrxCl{1-x})2

Cited by in corpus (4)

• Microscopic modeling of a spin crossover transition
• Structural distortion and frustrated magnetic interactions in the layered copper oxychloride [CuCl]LaNb(2)O(7)
• Spin-lozenge thermodynamics and magnetic excitations in Na${}_3$RuO${}_4$
• Comparative investigation of the coupled-tetrahedra quantum spin systems Cu2Te2O5X2, X=Cl, Br and Cu4Te5O12Cl4