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Structure and magnetism of Cr2[BP3O12]: Towards the quantum-classical crossover in a spin-3/2 alternating chain.

Structure and magnetism of Cr2[BP3O12]: Towards the quantum-classical crossover in a spin-3/2 alternating chain.

Authors :
Janson, O.
Chen, S.
Tsirlin, A. A.
Hoffmann, S.
Sichelschmidt, J.
Huang, Q.
Zhang, Z. -J.
Tang, M. -B.
Zhao, J. -T.
Kniep, R.
Rosner, H.
Source :
Physical Review B: Condensed Matter & Materials Physics. Feb2013, Vol. 87 Issue 6, p1-11. 11p.
Publication Year :
2013

Abstract

Magnetic properties of the spin-3/2 Heisenberg system Cr2[BP3O12] are investigated by magnetic susceptibility X(T) measurements, electron spin resonance, neutron diffraction, and density functional theory (DFT) calculations, as well as classical and quantum Monte Carlo (MC) simulations. The broad maximum of x(T) at 85 K and the antiferromagnetic Weiss temperature of 139 K indicate low-dimensional magnetic behavior. Below TN = 28 K, Cr2[BP3O12] is antiferromagnetically ordered with the k = 0 propagation vector and an ordered moment of 2.5μB/Cr. DFT calculations, including DFT + U and hybrid functional, yield a microscopic model of spin chains with alternating nearest-neighbor couplings J1 and J'1. The chains are coupled by two nonequivalent interchain exchanges of similar strength (~l-2 K), but different sign (antiferromagnetic and ferromagnetic). The resulting spin lattice is quasi-one-dimensional and not frustrated. Quantum MC simulations show excellent agreement with the experimental data for the parameters J1≃ 50 K and J'1/J1 ≃ 0.5. Therefore, Cr2[BP3O12] is close to the gapless critical point ( J1/J1 = 0.41) of the spin-3/2 bond-altemating Heisenberg chain. The applicability limits of the classical approximation are addressed by quantum and classical MC simulations. Implications for a wide range of low-dimensional S = 3/2 materials are discussed. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
10980121
Volume :
87
Issue :
6
Database :
Academic Search Index
Journal :
Physical Review B: Condensed Matter & Materials Physics
Publication Type :
Academic Journal
Accession number :
86709852
Full Text :
https://doi.org/10.1103/PhysRevB.87.064417