In this work we demonstrate that maximally localized Wannier functions MLWFs based on Kohn-Sham band structures provide a very robust and systematic way to construct realistic, materials-specific tight-binding models for further theoretical analysis. In particular, we construct MLWFs for the Mn eg bands in LaMnO3, and we monitor changes in the MLWF matrix elements induced by different magnetic ...

We study the Jahn-Teller effect of positive fullerene ions C60 and 1C 60 . The aim is to discover if this case, in analogy with the negative ion, possesses a Berry phase or not, and what are the consequences on dynamical Jahn-Teller quantization. Working in the linear and spherical approximation, we find no Berry phase in 1C 60 , and presence/absence of Berry phase for coupling of one L = 2 hol...

The multideterminental-DFT approach was performed in order to calculate the Jahn-Teller (JT) parameters for the JT active molecules. Within the harmonic approximation the JT distortion can be analysed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows to calculate the Intrinsic Distortion Path (IDP), exactly from th...

Relations between the total β+ Gamow-Teller (GT+) strength and the E2 strength are further examined. It is found that in shell-model calculations for N =Z nuclei, in which changes in deformation are induced by varying the single-particle energies, the total GT+ or GT− strength decreases monotonically with increasing values of the B(E2) from the ground state to the first excited J π =2 + state. ...

We theoretically investigate the prospects for photoassociation (PA) of Rb$_3$, in particular at close range. provide an overview accessible states and possible transitions. The major focus is placed on calculation equilibrium structures, survey spin-orbit effects investigation transition dipole moments. Furthermore we discuss Franck-Condon overlaps special aspects trimers including (pseudo) Ja...

The laser-induced fluorescence and laser-excited dispersed fluorescence spectra of the cyclohexoxy radical has been observed under two sets of free-jet-cooling conditions, characterized by rotational temperatures of approximately 1 and 100 K. Although five conformers of cyclohexoxy are possible, it appears that all presently observed spectral bands can be accounted for by a single one. All cold...

The Cu —O bond lengths in the pseudooctahedral bis(methoxyacetato)diaquo-copper(II) com­ plex are determined by the Jahn-Teller effect on the one hand and by the bonding properties of the three different oxygen ligator atoms (from a carboxylate. water and ether group) on the other. It is derived from EPR single crystal and powder investigations between 4.2 and 350 K, that the system becomes flu...

We review the mechanism of spin-lattice coupling in relieving the geometrical frustration of pyrochlore antiferromagnets, in particular spinel oxides. The tetrahedral unit, which is the building block of the pyrochlore lattice, undergoes a spin-driven Jahn-Teller instability when lattice degrees of freedom are coupled to the antiferromagnetism. By restricting our considerations to distortions w...

Cs3C60 is an antiferromagnetic insulator that under pressure (P) becomes metallic and superconducting below Tc = 38 K. The superconducting dome present in the T - P phase diagram close to a magnetic state reminds what found in superconducting cuprates and pnictides, strongly suggesting that superconductivity is not of the conventional Bardeen-Cooper-Schrieffer (BCS) type We investigate the insu...

The pseudo Jahn–Teller (PJT) origin of the proton transfer barrier in Zundel cation at different O–O distances and an H5O2+(H2O)4 cluster is revealed by means ab initio calculations their electronic structures adiabatic potential energy curves. vibronic constants this approach were estimated fitting calculated to its analytical expression. It shown also that high-symmetry nuclear configurations...