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Magnetic Orderings in Li2Cu(WO4)2 with Tungstate-Bridged Quasi-1D Spin-1/2 Chain.
- Source :
-
Inorganic Chemistry . 5/4/2015, Vol. 54 Issue 9, p4303-4309. 7p. - Publication Year :
- 2015
-
Abstract
- By both experimental measurements and theoretical calculations, we investigated the magnetic and electronic properties of Li2Cu(WO4)2 as a tungstate-bridged quasi-one-dimensional (1D) copper spin-(1/2) chain system. Interestingly, magnetic susceptibility χ(T) and specific heat measurements show that the system undergoes a three-dimensional antiferromagnetic (AF)-like ordering at TN ≈ 3.7 K, below a broad χ(T) maximum at ~8.9 K indicating a low-dimensional short-range AF spin correlation. Bonner-Fisher model fitting of χ(T) leads to an AF intrachain exchange constant of J/kB = 15.8 ± 0.1 K, and mean-field theory estimation gives an interchain coupling constant of J⊥/kB = 1.6 K, which supports the quasi-1D nature of this spin system. Theoretical evaluation of exchange coupling constants within the generalized gradient approximation (GGA) plus on-site Coulomb interaction (U) shows that the dominant AF exchange interaction is of ~13.9 K along the a-axis with weak interchain coupling, in agreement with the experimental result of a quasi-1D spin-(1/2) chain system. The GGA+U calculations also predict that Li2Cu(WO4)2 is a charge transfer-type AF semiconductor with a direct band gap of 1.5 eV. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00201669
- Volume :
- 54
- Issue :
- 9
- Database :
- Academic Search Index
- Journal :
- Inorganic Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 102905871
- Full Text :
- https://doi.org/10.1021/ic503080e