To accelerate reactive events in mol. dynamics simulations we introduce a general bias potential scheme which depends only on the electronic degrees of freedom of the reactive system. This electronic reaction coordinate, which is expressed in terms of a pe ...
Neutron scattering studies on powder and single crystals have provided new evidence for unconventional magnetism in Cu2Te2O5Cl2. The compound is built from tetrahedral clusters of S=1/2 Cu2+ spins located on a tetragonal lattice. Magnetic ordering, emergin ...
Compounds made of transition metal ions on a triangular lattice may have orbitally degenerate eg states. This is the case for LiNiO2 and NaNiO2 : the Ni3+ ions are in a low-spin state, leaving the last electron of the d-shell in the eg orbitals. In order t ...
A simple scheme for the evaluation of the core spin-polarization contribution within pseudopotential electronic structure methods is proposed. The method uses a reconstruction of the all-electron wave functions and the frozen valence spin-d. approxn. to so ...
