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We use density functional theory to study the structural, magnetic and electronic structure of the organo-metallic quantum magnet $mathrm{NiCl_2-4SC(NH_2)_2}$ (DTN). Recent work has demonstrated the quasi-1D nature of the molecular crystal and its quantum phase transitions at low temperatures. This includes a magneto-electric coupling and, when doped with Br, the presence of an exotic Bose-glass state. We systematically show that, by using the generalized gradient approximation (GGA) with inclusion of a van der Waals term to account for weak inter-molecular forces and by introducing a Hubbard $U$ term to the total energy, our calculations reproduce the magnetic anisotropy, the inter-molecular exchange coupling strength and the magneto-electric effect in DTN, which were observed in previous experiments. Further analysis into the electronic structure gives insight into the underlying magnetic interactions, including what mechanisms may be causing the ME effect. Using this computationally efficient model, we predict what effect applying an electric field might have on the magnetic properties of this quantum magnet.
The switching behaviour of stilbene molecular system (SMS) device is investigated with the help of non-equilibrium Greens function (NEGF) approach using first principles calculation. The transmission spectrum of cis-isomers confirmed that more electr
The band structure, optical and defects properties of Ba_{2}TeO are systematically investigated using density functional theory with a view to understanding its potential as an optoelectronic or trans- parent conducting material. Ba_{2}TeO crystalliz
Magnetic excitations of the quasi-1D S=1/2 Heisenberg antiferromagnet (HAF) Cs2CuCl4 have been measured as a function of magnetic field using neutron scattering. For T<0.62 K and B=0 T the weak inter-chain coupling produces 3D incommensurate ordering
An $S=1$ antiferromagnetic polymeric chain, [Ni(HF$_2$)(3-Clpy)$_4$]BF$_4$ (py = pyridine), has previously been identified to have intrachain, nearest-neighbor antiferromagnetic interaction strength $J/k_{mathrm{B}} = 4.86$ K and single-ion anisotrop
Understanding the magnetic properties of graphenic nanostructures is instrumental in future spintronics applications. These magnetic properties are known to depend crucially on the presence of defects. Here we review our recent theoretical studies us