The study of the influence of Jahn-Teller coupling and low symmetry strain on the anomalous electron paramagnetic resonance spectrum of titanium(lll) doped CsAl(SO4)2·12H2O

The controversial EPR spectrum of titanium(III) as an impurity in cesium aluminum sulphate alum has been re-examined using conventional CW- and a novel pulsed-EPR technique, which monitors the nutation frequency as a function of field. The CW-spectra display a high degree of structure, which is interpreted as arising from chemically distinct titanium(III) species. The two-dimensional nutation spectrum maps the g vs g relation from just one crystal orientation, and to far greater precision than available from CW-EPR. This novel technique shows that the origin of the linewidths observed for some of the EPR lines is inhomogeneous broadening, the nature of which can be described adequately only in the two-dimensional nutation spectrum. Calculations of g vs g have been undertaken by numerical diagonalization of the vibronic Hamiltonian. It is found that the relationship between g and g can be modeled only by assuming that the titanium(III) ions are subject to both dynamic Jahn-Teller coupling and low symmetry strain. Furthermore, it is shown that the calculated g vs g relation is strongly dependent upon the nature of the vibronic interaction assumed. An excellent reproduction of the experimental data is obtained, using parameters consistent with those employed to model the susceptibility data of the isostructural cesium titanium sulphate alum

Temperature dependence of the (π,0)(\pi,0) anomaly in the excitation spectrum of the 2D quantum Heisenberg antiferromagnet

It is well established that in the low-temperature limit, the two-dimensional quantum Heisenberg antiferromagnet on a square lattice (2DQHAFSL) exhibits an anomaly in its spectrum at short-wavelengths on the zone-boundary. In the vicinity of the $(\pi,0)$ point the pole in the one-magnon response exhibits a downward dispersion, is heavily damped and attenuated, giving way to an isotropic continuum of excitations extending to high energies. The origin of the anomaly and the presence of the continuum are of current theoretical interest, with suggestions focused around the idea that the latter evidences the existence of spinons in a two-dimensional system. Here we present the results of neutron inelastic scattering experiments and Quantum Monte Carlo calculations on the metallo-organic compound Cu(DCOO)$_2\cdot 4$D$_2$O (CFTD), an excellent physical realisation of the 2DQHAFSL, designed to investigate how the anomaly at $(\pi,0)$ evolves up to finite temperatures $T/J\sim2/3$. Our data reveal that on warming the anomaly survives the loss of long-range, three-dimensional order, and is thus a robust feature of the two-dimensional system. With further increase of temperature the zone-boundary response gradually softens and broadens, washing out the $(\pi,0)$ anomaly. This is confirmed by a comparison of our data with the results of finite-temperature Quantum Monte Carlo simulations where the two are found to be in good accord. At lower energies, in the vicinity of the antiferromagnetic zone centre, there was no significant softening of the magnetic excitations over the range of temperatures investigated.Comment: Dedicated to the life and work of Professor Roger Cowley. 22 pages, 8 figure

Ferromagnetism in Co7(TeO3)4Br6: A byproduct of complex antiferromagnetic order and single-ion anisotropy

Pronounced anisotropy of magnetic properties and complex magnetic order of a new oxi-halide compound Co7(TeO3)4Br6 has been investigated by powder and single crystal neutron diffraction, magnetization and ac susceptibility techniques. Anisotropy of susceptibility extends far into the paramagnetic temperature range. A principal source of anisotropy are anisotropic properties of the involved octahedrally coordinated single Co(2+) ions, as confirmed by angular-overlap-model calculations presented in this work. Incommensurate antiferromagnetic order sets in at TN=34 K. Propagation vector is strongly temperature dependent reaching k1=(0.9458(6), 0, 0.6026(5)) at 30 K. A transition to a ferrimagnetic structure with k2=0 takes place at TC=27 K. Magnetically ordered phase is characterized by very unusual anisotropy as well: while M-H scans along b-axis reveals spectacularly rectangular but otherwise standard ferromagnetic hysteresis loops, M-H studies along other two principal axes are perfectly reversible, revealing very sharp spin flop (or spin flip) transitions, like in a standard antiferromagnet (or metamagnet). Altogether, the observed magnetic phenomenology is interpreted as an evidence of competing magnetic interactions permeating the system, first of all of the single ion anisotropy energy and the exchange interactions. Different coordinations of the Co(2+)-ions involved in the low-symmetry C2/c structure of Co7(TeO3)4Br6 render the exchange-interaction network very complex by itself. Temperature dependent changes in the magnetic structure, together with an abrupt emergence of a ferromagnetic component, are ascribed to continual spin reorientations described by a multi-component, but yet unknown, spin Hamiltonian.Comment: 12 pages, 13 figures; submitted to PR

Temperature dependence of the (π,0) anomaly in the excitation spectrum of the 2D quantum Heisenberg antiferromagnet

Dedicated to the life and work of Professor Roger Cowley. 22 pages, 8 figuresIt is well established that in the low-temperature limit, the two-dimensional quantum Heisenberg antiferromagnet on a square lattice (2DQHAFSL) exhibits an anomaly in its spectrum at short-wavelengths on the zone-boundary. In the vicinity of the (π,0) point the pole in the one-magnon response exhibits a downward dispersion, is heavily damped and attenuated, giving way to an isotropic continuum of excitations extending to high energies. The origin of the anomaly and the presence of the continuum are of current theoretical interest, with suggestions focused around the idea that the latter evidences the existence of spinons in a two-dimensional system. Here we present the results of neutron inelastic scattering experiments and Quantum Monte Carlo calculations on the metallo-organic compound Cu(DCOO)2⋅4D2O (CFTD), an excellent physical realisation of the 2DQHAFSL, designed to investigate how the anomaly at (π,0) evolves up to finite temperatures T/J∼2/3. Our data reveal that on warming the anomaly survives the loss of long-range, three-dimensional order, and is thus a robust feature of the two-dimensional system. With further increase of temperature the zone-boundary response gradually softens and broadens, washing out the (π,0) anomaly. This is confirmed by a comparison of our data with the results of finite-temperature Quantum Monte Carlo simulations where the two are found to be in good accord. At lower energies, in the vicinity of the antiferromagnetic zone centre, there was no significant softening of the magnetic excitations over the range of temperatures investigated.Accepted manuscrip

Varying spin state composition by the choice of capping ligand in a family of molecular chains: detailed analysis of magnetic properties of chromium(III) horseshoes

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Evaluating the use of the Child and Adolescent Intellectual Disability Screening Questionnaire (CAIDS-Q) to estimate IQ in children with low intellectual ability

In situations where completing a full intellectual assessment is not possible or desirable the clinician or researcher may require an alternative means of accurately estimating intellectual functioning. There has been limited research in the use of proxy IQ measures in children with an intellectual disability or low IQ. The present study aimed to provide a means of converting total scores from a screening tool (the Child and Adolescent Intellectual Disability Screening Questionnaire: CAIDS-Q) to an estimated IQ. A series of linear regression analyses were conducted on data from 428 children and young people referred to clinical services, where FSIQ was predicted from CAIDS-Q total scores. Analyses were conducted for three age groups between ages 6 and 18 years. The study presents a conversion table for converting CAIDS-Q total scores to estimates of FSIQ, with corresponding 95% prediction intervals to allow the clinician or researcher to estimate FSIQ scores from CAIDS-Q total scores. It is emphasised that, while this conversion may offer a quick means of estimating intellectual functioning in children with a below average IQ, it should be used with caution, especially in children aged between 6 and 8 years old