The pressure dependence of structural, optical, and magnetic properties of the layered
compound CsMnF4 are explored through first-principles calculations. The structure at …

Seeking to understand why the cubic centre in MgO: Cr 3+ has the same 10Dq value as
emerald, ab initio cluster and periodic supercell calculations have been performed. It is …

First‐principle calculations together with analysis of the experimental data found for 3d9 and
3d7 ions in cubic oxides proved that the center found in irradiated CaO: Ni2+ corresponds to …

Many relevant properties (including superconductivity and colossal magnetoresistance) of
layered materials containing Cu2+, Ag2+, or Mn3+ ions are commonly related to the Jahn …

In this paper we give an overview of our activities on computations of the electronic structure
of single molecule magnets with special emphasize of vibronic coupling as revealed by FIR …

A general model for the analysis of the Adiabatic Potential Energy Surfaces (APES) of the
molecules that are subject to the multimode Jahn–Teller effect is presented. The method …

The delicate balance between cooperative and local contributions in the ferroelectric
distortions of BaTiO3 is explored by means of ab initio calculations. As a salient feature, it is …

Despite its relevance, the microscopic origin of the energy barrier, B, between the
compressed and elongated geometries of Jahn–Teller (JT) systems is not well understood …

The degenerate rearrangement on Jahn–Teller distorted metal complexes is a promising
reaction for the observation of significant heavy atom quantum mechanical tunnelling …