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Publications associées (24)

Page 2 sur 2

Scanning Reactive Pathways with Orbital Biased Molecular Dynamics

Ursula Röthlisberger, Leonardo Guidoni

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 ...

2005

Incommensurate magnetism in the coupled spin tetrahedra system Cu2Te2O5Cl2

Helmuth Berger, Henrik Moodysson Rønnow, Joël Mesot

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 ...

2005

Dégénérescence orbitale et ordre magnétique sur le réseau triangulaire : le cas des composés LiNiO2 et NaNiO2

François Vernay

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 ...

EPFL2005

Core spin-polarization correction in pseudopotential-based electronic structure calculations

Ursula Röthlisberger, Lothar Helm, Oleg Yazyev, Ivano Tavernelli

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 ...

2005