Abstract
We present a microscopic study of the electronic and magnetic properties of the recently synthesized spin tetrahedron system Cu4 Te5 O12 Cl4 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 Cu2 Te2 O5 Cl2. Since the Br analog of the title compound has not been synthesized yet, we derive the crystal structure of Cu4 Te5 O12 Br4 by geometry optimization in an ab initio molecular dynamics calculation and investigate the effect of substituting Cl by Br. The possible magnetic behavior of Cu4 Te5 O12 Br4 in comparison with the recently studied Cu2 Te2 O5 Br2 is also discussed.
| Original language | English |
|---|---|
| Article number | 024404 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 75 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - 2007 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Condensed Matter Physics
Cite this
Microscopic model for the frustrated Cu II -spin tetrahedron-based Cu4 Te5 O12 X4 (X=Cl, Br) systems. / Rahaman, Badiur; Jeschke, Harald Olaf; Valentí, Roser; Saha-Dasgupta, T.
In: Physical Review B - Condensed Matter and Materials Physics, Vol. 75, No. 2, 024404, 2007.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Microscopic model for the frustrated Cu II -spin tetrahedron-based Cu4 Te5 O12 X4 (X=Cl, Br) systems
AU - Rahaman, Badiur
AU - Jeschke, Harald Olaf
AU - Valentí, Roser
AU - Saha-Dasgupta, T.
PY - 2007
Y1 - 2007
N2 - We present a microscopic study of the electronic and magnetic properties of the recently synthesized spin tetrahedron system Cu4 Te5 O12 Cl4 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 Cu2 Te2 O5 Cl2. Since the Br analog of the title compound has not been synthesized yet, we derive the crystal structure of Cu4 Te5 O12 Br4 by geometry optimization in an ab initio molecular dynamics calculation and investigate the effect of substituting Cl by Br. The possible magnetic behavior of Cu4 Te5 O12 Br4 in comparison with the recently studied Cu2 Te2 O5 Br2 is also discussed.
AB - We present a microscopic study of the electronic and magnetic properties of the recently synthesized spin tetrahedron system Cu4 Te5 O12 Cl4 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 Cu2 Te2 O5 Cl2. Since the Br analog of the title compound has not been synthesized yet, we derive the crystal structure of Cu4 Te5 O12 Br4 by geometry optimization in an ab initio molecular dynamics calculation and investigate the effect of substituting Cl by Br. The possible magnetic behavior of Cu4 Te5 O12 Br4 in comparison with the recently studied Cu2 Te2 O5 Br2 is also discussed.
UR - http://www.scopus.com/inward/record.url?scp=33846367444&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33846367444&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.75.024404
DO - 10.1103/PhysRevB.75.024404
M3 - Article
AN - SCOPUS:33846367444
VL - 75
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 2
M1 - 024404
ER -