TY - JOUR
T1 - Comparative investigation of the coupled-tetrahedra quantum spin systems Cu2Te2O5X2, X = Cl, Br and Cu4Te5O12Cl4
AU - Valentí, R.
AU - Saha-Dasgupta, T.
AU - Jeschke, Harald Olaf
AU - Rahaman, B.
AU - Rosner, H.
AU - Lemmens, P.
AU - Takagi, R.
AU - Johnsson, M.
N1 - Funding Information:
We thank W. Brenig, V. Gnezdilov, and R.K. Kremer for important discussions. This work has been supported by the DFG, the Emmy-Noether Program, the ESF-HFM, the MPG-Indian partnergroup and the Swarnajaynati Fellowship.
Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.
PY - 2007/9/1
Y1 - 2007/9/1
N2 - We present a comparative study of the coupled-tetrahedra quantum spin systems Cu2Te2O5X2, X = Cl, Br (Cu-2252(X)) and the newly synthesized Cu4Te5O12Cl4 (Cu-45124(Cl)) based on ab initio density functional theory calculations. The magnetic behavior of Cu-45124(Cl) with a phase transition to an ordered state at a lower critical temperature Tc = 13.6 K than in Cu-2252(Cl) (Tc = 18.2 K) can be well understood in terms of the modified interaction paths. We identify the relevant structural changes between the two systems and discuss the hypothetical behavior of the not yet synthesized Cu-45124(Br) with an ab initio relaxed structure using Car-Parrinello molecular dynamics.
AB - We present a comparative study of the coupled-tetrahedra quantum spin systems Cu2Te2O5X2, X = Cl, Br (Cu-2252(X)) and the newly synthesized Cu4Te5O12Cl4 (Cu-45124(Cl)) based on ab initio density functional theory calculations. The magnetic behavior of Cu-45124(Cl) with a phase transition to an ordered state at a lower critical temperature Tc = 13.6 K than in Cu-2252(Cl) (Tc = 18.2 K) can be well understood in terms of the modified interaction paths. We identify the relevant structural changes between the two systems and discuss the hypothetical behavior of the not yet synthesized Cu-45124(Br) with an ab initio relaxed structure using Car-Parrinello molecular dynamics.
KW - Density functional theory
KW - Quantum antiferromagnets
KW - Spin frustration
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U2 - 10.1016/j.physc.2007.03.255
DO - 10.1016/j.physc.2007.03.255
M3 - Article
AN - SCOPUS:34548200875
VL - 460-462 I
SP - 462
EP - 463
JO - Physica C: Superconductivity and its Applications
JF - Physica C: Superconductivity and its Applications
SN - 0921-4534
IS - SPEC. ISS.
ER -