Comparative investigation of the coupled-tetrahedra quantum spin systems Cu2Te2O5X2, X = Cl, Br and Cu4Te5O12Cl4

R. Valentí; T. Saha-Dasgupta; H. O. Jeschke; B. Rahaman; H. Rosner; P. Lemmens; R. Takagi; M. Johnsson

doi:10.1016/j.physc.2007.03.255

Comparative investigation of the coupled-tetrahedra quantum spin systems Cu2Te2O5X2, X = Cl, Br and Cu4Te5O12Cl4

R. Valentí, T. Saha-Dasgupta, H. O. Jeschke, B. Rahaman, H. Rosner, P. Lemmens, R. Takagi, M. Johnsson

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

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 T_c = 13.6 K than in Cu-2252(Cl) (T_c = 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.

Original language	English
Pages (from-to)	462-463
Number of pages	2
Journal	Physica C: Superconductivity and its applications
Volume	460-462 I
Issue number	SPEC. ISS.
DOIs	https://doi.org/10.1016/j.physc.2007.03.255
Publication status	Published - Sep 1 2007
Externally published	Yes

Keywords

Density functional theory
Quantum antiferromagnets
Spin frustration

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Energy Engineering and Power Technology
Electrical and Electronic Engineering

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10.1016/j.physc.2007.03.255

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title = "Comparative investigation of the coupled-tetrahedra quantum spin systems Cu2Te2O5X2, X = Cl, Br and Cu4Te5O12Cl4",

abstract = "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.",

keywords = "Density functional theory, Quantum antiferromagnets, Spin frustration",

author = "R. Valent{\'i} and T. Saha-Dasgupta and Jeschke, {H. O.} and B. Rahaman and H. Rosner and P. Lemmens and R. Takagi and M. Johnsson",

note = "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.",

year = "2007",

month = sep,

day = "1",

doi = "10.1016/j.physc.2007.03.255",

language = "English",

volume = "460-462 I",

pages = "462--463",

journal = "Physica C: Superconductivity and its Applications",

issn = "0921-4534",

publisher = "Elsevier",

number = "SPEC. ISS.",

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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, H. O.

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.

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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VL - 460-462 I

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EP - 463

JO - Physica C: Superconductivity and its Applications

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SN - 0921-4534

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ER -

Comparative investigation of the coupled-tetrahedra quantum spin systems Cu2Te2O5X2, X = Cl, Br and Cu4Te5O12Cl4

Abstract

Keywords

ASJC Scopus subject areas

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