Advances in renewable and sustainable energy technologies critically depend on our ability to design and realize materials with optimal properties. Materials discovery and design efforts ideally involve close coupling between materials prediction, synthesi ...
We applied density functional theory based on ultrasoft pseudopotentials to study the structural properties of Ir-4 clusters both in the gas phase and adsorbed on a MgO(100) surface. To resolve the discrepancy between experimental data which suggest a tetr ...
Results of a theoretical study on the properties of Ir4 clusters in the gas–phase and on oxide surfaces are presented. The work is based on density functional theory (DFT) within the generalized gradient approximation (GGA) and ultrasoft pseudopotentials. ...
We report a comprehensive study of transport, magnetotransport, and magnetic properties of single crystals of BaVSe3. The paramagnetic metal-ferromagnetic metal transition at 43 K was followed as a function of pressure by measuring the electrical resistivi ...
2008
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