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Valence bond state in the delafossite YCuO 2.5
- Source :
- Journal of Physics: Condensed Matter, Journal of Physics: Condensed Matter, IOP Publishing, 2007, 19 (14), pp.145233. ⟨10.1088/0953-8984/19/14/145233⟩
- Publication Year :
- 2007
- Publisher :
- HAL CCSD, 2007.
-
Abstract
- We take advantage of the precise determination of the crystallographic structure of complex magnetic systems with localized moments to calculate their exchange interaction values using ab initio methods. The magnetic interactions are mapped onto a Heisenberg model whose exchange interaction terms are fitted to first-principles total energy calculations for different spin configurations. This method is well adapted to systems with well defined local moments, as is often the case in oxides. We discuss the delafossite YCuO2.5, with triangular layers of magnetic ions without magnetic ordering, and for which the magnetic interactions are unknown. Using these ab initio parameters, we perform exact diagonalization, which yields a valence bond solid ground state and shows excellent agreement with experimental magnetic susceptibility, provided that the different interactions between Cu1 and Cu2 atoms in the same triangle are taken into account.
- Subjects :
- [PHYS]Physics [physics]
Condensed matter physics
Heisenberg model
Chemistry
Exchange interaction
Ab initio
02 engineering and technology
engineering.material
021001 nanoscience & nanotechnology
Condensed Matter Physics
01 natural sciences
Magnetic susceptibility
Magnetization
Delafossite
Ab initio quantum chemistry methods
0103 physical sciences
engineering
General Materials Science
Valence bond theory
010306 general physics
0210 nano-technology
ComputingMilieux_MISCELLANEOUS
Subjects
Details
- Language :
- English
- ISSN :
- 09538984 and 1361648X
- Database :
- OpenAIRE
- Journal :
- Journal of Physics: Condensed Matter, Journal of Physics: Condensed Matter, IOP Publishing, 2007, 19 (14), pp.145233. ⟨10.1088/0953-8984/19/14/145233⟩
- Accession number :
- edsair.doi.dedup.....4e77fe8119e23857860f0a043de05e0c