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

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

Research output: Contribution to journalArticle

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.

Original languageEnglish
Pages (from-to)462-463
Number of pages2
JournalPhysica C: Superconductivity and its Applications
Volume460-462 I
Issue numberSPEC. ISS.
DOIs
Publication statusPublished - Sep 1 2007
Externally publishedYes

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tetrahedrons
Density functional theory
Molecular dynamics
Railroad cars
Phase transitions
critical temperature
molecular dynamics
density functional theory
Temperature
interactions

Keywords

  • Density functional theory
  • Quantum antiferromagnets
  • Spin frustration

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Comparative investigation of the coupled-tetrahedra quantum spin systems Cu2Te2O5X2, X = Cl, Br and Cu4Te5O12Cl4. / Valentí, R.; Saha-Dasgupta, T.; Jeschke, Harald Olaf; Rahaman, B.; Rosner, H.; Lemmens, P.; Takagi, R.; Johnsson, M.

In: Physica C: Superconductivity and its Applications, Vol. 460-462 I, No. SPEC. ISS., 01.09.2007, p. 462-463.

Research output: Contribution to journalArticle

Valentí, R, Saha-Dasgupta, T, Jeschke, HO, Rahaman, B, Rosner, H, Lemmens, P, Takagi, R & Johnsson, M 2007, 'Comparative investigation of the coupled-tetrahedra quantum spin systems Cu2Te2O5X2, X = Cl, Br and Cu4Te5O12Cl4', Physica C: Superconductivity and its Applications, vol. 460-462 I, no. SPEC. ISS., pp. 462-463. https://doi.org/10.1016/j.physc.2007.03.255
Valentí, R. ; Saha-Dasgupta, T. ; Jeschke, Harald Olaf ; Rahaman, B. ; Rosner, H. ; Lemmens, P. ; Takagi, R. ; Johnsson, M. / Comparative investigation of the coupled-tetrahedra quantum spin systems Cu2Te2O5X2, X = Cl, Br and Cu4Te5O12Cl4. In: Physica C: Superconductivity and its Applications. 2007 ; Vol. 460-462 I, No. SPEC. ISS. pp. 462-463.
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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.

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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.

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