A computational scheme for the investigation of complex materials with strongly interacting electrons is formulated which is able to treat atomic displacements, and hence structural relaxation, caused by electronic correlations. It combines ab initio band structure and dynamical mean-field theory and is implemented in terms of plane-wave pseudopotentials. The equilibrium Jahn-Teller distortion ...

We have measured the linear electric field effect for peroxide-activated yeast cytochrome c peroxidase and for the mercaptoethanol derivative of Neurospora tyrosinase. Although both of these materials have EPR spectra resembling those of free radicals, the linear electric field effect measurements demonstrate that there is a metal ion associated with the paramagnetic centers. In addition, we ha...

We introduce a new linear response method to study the lattice dynamics of materials with strong correlations. It is based on a combination of dynamical mean field theory of strongly correlated electrons and the local density functional theory of electronic structure. We apply the method to study the phonon dispersions of Mott insulators NiO and MnO in their paramagnetic insulating state not ac...

Electron paramagnetic resonance (EPR) dosimetry is growing in popularity and this success has encouraged the search for other dosimetric materials. Previous studies of gamma-irradiated barium dithionate (BaS(2)O(6) x 2H(2)O) have shown promise for its use as a radiation dosemeter. This work studies in greater detail several essential attributes of the system. Special attention has been directed...

Magnetic composite materials are used for multiple applications. The macroscopic behavior of the material is influenced by its microscopic properties. Sometimes it is difficult to model the complex structure of the composite because the properties differ at the microscopic scale. Some simplifying assumptions are often needed, one of them being the homogenization of the material. In this paper t...

Three new materials of composition Fe1 xMgxSb2O4 (x = 0.25, 0.50, 0.75) with the tetragonal schafarzikite structure have been synthesised. Magnetic susceptibility measurements suggest that Fe1 xMgxSb2O4 (x = 0.25, 0.50) are canted antiferromagnets whilst Fe0.25Mg0.75Sb2O4 is paramagnetic. The magnetic ordering temperatures decrease as the Mg concentration increases. The materials form oxygen-ex...

Electron-lattice interactions are often considered not to play a major role in material’s properties as they are assumed to be small, the second-order effects. This study, however, shows the importance of taking these effects into account in the simulations. My results demonstrate the impact of the electron-lattice interaction on the physics of the material and our understanding from it. One wa...

The spin-dependent transport properties of paramagnetic metals are roughly invariant under rotation. By contrast, in ferromagnetic materials, the magnetization breaks rotational symmetry, and, thus, spin Hall effect is expected to become anisotropic. Here, using a specific design lateral valves, we measure electrically anisotropy NiCu and NiPd. We show that vector does not lead sizable charge i...