Nature of the spin dynamics and 1/3 magnetization plateau in azurite

We present a specific heat and inelastic neutron scattering study in magnetic fields up into the 1/3 magnetization plateau phase of the diamond chain compound azurite Cu$_3$(CO$_3$)$_2$(OH)$_2$. We establish that the magnetization plateau is a dimer-monomer state, {\it i.e.}, consisting of a chain of $S = 1/2$ monomers, which are separated by $S = 0$ dimers on the diamond chain backbone. The effective spin couplings $J_{mono}/k_B = 10.1(2)$ K and $J_{dimer}/k_B = 1.8(1)$ K are derived from the monomer and dimer dispersions. They are associated to microscopic couplings $J_1/k_B = 1(2)$ K, $J_2/k_B = 55(5)$ K and a ferromagnetic $J_3/k_B = -20(5)$ K, possibly as result of $d_{z^2}$ orbitals in the Cu-O bonds providing the superexchange pathways.Comment: 5 pages, 4 figure

Ionic adsorption on the brucite (0001) surface:a periodic electrostatic embedded cluster method study

Density functional theory (DFT) at the generalised gradient approximation level is employed within the periodic electrostatic embedded cluster method (PEECM) to model the brucite (0001) surface. Three representative studies are then used to demonstrate the reliability of the PEECM for the description of the interactions of various ionic species with the layered Mg(OH)2 structure, and its performance is compared with periodic DFT, an approach known to be challenging for the adsorption of charged species. The adsorption energies of a series of s block cations, including Sr2+ and Cs+ which are known to coexist with brucite in nuclear waste storage ponds, are well described by the embedded cluster model, provided that basis sets of triple-zeta quality are employed for the adsorbates. The substitution energies of Ca2+ and Sr2+ into brucite obtained with the PEECM are very similar to periodic DFT results, and comparison of the approaches indicates that two brucite layers in the quantum mechanical part of the PEECM are sufficient to describe the substitution. Finally, a detailed comparison of the periodic and PEECM DFT approaches to the energetic and geometric properties of differently coordinated Sr[(OH)2(H2O)4] complexes on brucite shows an excellent agreement in adsorption energies, Sr–O distances, and bond critical point electron densities (obtained via the quantum theory of atoms-in-molecules), demonstrating that the PEECM can be a useful alternative to periodic DFT in these situations

Structure and elastic properties of Mg(OH)2_2 from density functional theory

The structure, lattice dynamics and mechanical properties of the magnesium hydroxide have been investigated with static density functional theory calculations as well as \it {ab initio} molecular dynamics. The hypothesis of a superstructure existing in the lattice formed by the hydrogen atoms has been tested. The elastic constants of the material have been calculated with static deformations approach and are in fair agreement with the experimental data. The hydrogen subsystem structure exhibits signs of disordered behaviour while maintaining correlations between angular positions of neighbouring atoms. We establish that the essential angular correlations between hydrogen positions are maintained to the temperature of at least 150 K and show that they are well described by a physically motivated probabilistic model. The rotational degree of freedom appears to be decoupled from the lattice directions above 30K

Magnetic properties of the S=1/2S=1/2 distorted diamond chain at T=0

We explore, at T=0, the magnetic properties of the $S=1/2$ antiferromagnetic distorted diamond chain described by the Hamiltonian {\cal H} = \sum_{j=1}^{N/3}{J_1 ({\bi S}_{3j-1} \cdot {\bi S}_{3j} + {\bi S}_{3j} \cdot {\bi S}_{3j+1}) + J_2 {\bi S}_{3j+1} \cdot {\bi S}_{3j+2} + J_3 ({\bi S}_{3j-2} \cdot {\bi S}_{3j} + {\bi S}_{3j} \cdot {\bi S}_{3j+2})} \allowbreak - H \sum_{l=1}^{N} S_l^z with $J_1, J_2, J_3\ge0$, which well models ${\rm A_3 Cu_3 (PO_4)_4}$ with ${\rm A = Ca, Sr}$, ${\rm Bi_4 Cu_3 V_2 O_{14}}$ and azurite $\rm Cu_3(OH)_2(CO_3)_2$. We employ the physical consideration, the degenerate perturbation theory, the level spectroscopy analysis of the numerical diagonalization data obtained by the Lanczos method and also the density matrix renormalization group (DMRG) method. We investigate the mechanisms of the magnetization plateaux at $M=M_s/3$ and $M=(2/3)M_s$, and also show the precise phase diagrams on the $(J_2/J_1, J_3/J_1)$ plane concerning with these magnetization plateaux, where $M=\sum_{l=1}^{N} S_l^z$ and $M_s$ is the saturation magnetization. We also calculate the magnetization curves and the magnetization phase diagrams by means of the DMRG method.Comment: 21 pages, 29 figure

Intangible Resources as Performance Drivers in European Hospitals.

Purpose – The purpose of this paper is to explore the use of intangible resources in the performance management of European hospitals. The extent of the awareness of intangible resources as performance drivers is examined in five different European hospitals, from both the private and the public sector. Design/methodology/approach – An inductive approach was taken based on open ended, semi-structured interviews with key informants. Findings – Research results indicate that hospitals’ managers realise the importance of intangible resources. In particular these relate to three different areas, namely the management of hospitals’ human resources, the creation of relationships within and outside the organisation, and the measurement of individual performance. Research limitations/ implications – This research is exploratory in nature. Further and deeper research is needed which focuses on the identification of the most relevant resources in hospitals and their impact on performance. Both will then justify the integration of these intangible resources in performance measurement systems. Originality/value – This research gives insights into the awareness of intangible resources in different European hospitals. It explores the use of intangible resources in performance measurement systems. Much of the research in this area has been concentrated on the private commercial sector, linked to creating shareholder value, and this paper adds to the newly developing research looking at hospital settings