The pseudo-Jahn− Teller effect is the only source of instability and distortions of high-
symmetry configurations of polyatomic systems in nondegenerate states, and it contributes …

Intense research studies on hybrid organic–inorganic-layered copper perovskites are
currently being carried out. Many interesting properties of these materials rest on the strong …

Using first-principles density functional theory calculations, we analyze the origin of the
different crystal structures and optical and magnetic properties of two basic families of …

In the last 65 years the properties of Tutton salts containing Cu2+ cations have been
interpreted on the basis of elongated complexes induced by a static Jahn–Teller effect (JTE) …

The applicability of the Jahn–Teller (JT) framework to 6-fold coordinated d9 ions whose local
symmetry is not strictly octahedral is explored by means of first principle calculations. Our …

In noncubic insulating crystals where active orbitals are not degenerate the usual models to
describe orbital ordering, Kugel–Khomskii and Jahn–Teller, are, in principle, not valid. For …

Insulating CuF2 is considered a prototype compound displaying a Jahn–Teller effect (JTE)
which gives rise to elongated CuF64–units. By means of first-principles calculations together …

The red shift under pressure in optical transitions of layered compounds with CuCl64− units
is explored through first‐principles calculations and the analysis of available experimental …

This work attempts to unveil the similarities and differences between Jahn–Teller (JT) and
non-JT systems involving CuF64− units. For achieving this goal, we firstly explore Na2CuF4 …

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 …