The purpose of this research is to provide a deeper understanding of the planar high- symmetry configuration instability. In the ideal case, the distortion corresponds to the movements of nuclei along normal modes that belong to non-totally symmetric irreps of the high symmertry (HS) point group of molecule. The analysis of the structural distortion from the HS nuclear arrangements of the JT ac...

Local structure of the Fe-doped La1−xCaxMnO3 (x=0.00-1.00) compounds has been investigated by means of Mössbauer spectroscopy. 57Fe Mössbauer spectra provide a direct evidence of Jahn-Teller distortion in these manganites. On the basis of Mössbauer results, the Jahn-Teller coupling was estimated. It is noteworthy that Ca-concentration dependence of Jahn-Teller coupling strength is very consiste...

Perovskite oxides are already widely used in industry and have huge potential for novel device applications thanks to the rich physical behaviour displayed in these materials. The key to the functional electronic properties exhibited by perovskites is often the so-called Jahn-Teller distortion. For applications, an electrical control of the Jahn-Teller distortions, which is so far out of reach,...

Much recent progress has been made theoretically and computationally towards understanding the importance of conical intersections for chemical reactions. Nonetheless, experimental characterization of conical intersections has proven extremely difficult with one striking exception: the Jahn-Teller conical intersection. This article overviews the fundamental similarity of a variety of conical in...

This paper clearly defines the problem to be discussed: if the distortion from the tetrahedral to D2d is caused by Jahn Teller. The introduction explains the reason for the assumption of Jahn Teller distortion using solid rational. The introduction for the possibility that this effect could be due to other factors is also involved in the introduction along with some compelling rationale to argu...

The concept of symmetry and its breaking holds a special and important place in the physical sciences. One of the best known examples of such symmetry breaking is the Jahn-Teller effect. In their original paper, Jahn and Teller demonstrated(Jahn & Teller 1937) that a symmetry-dictated electronic degeneracy will always be raised by a non-totally symmetric distortion linear in nuclear coordinates...

This paper investigates the Jahn-Teller effect in the icosahedral cation B(80)(+) and compares the descent in symmetry with that in C(60)(+). For both cations the icosahedral ground state is a (2)H(u) state, which exhibits a H ⊗ (g ⊕ 2h) Jahn-Teller instability. A detailed construction of the potential energy surface of B(80)(+) using different DFT methods including B3LYP/6-31G(d), VWN/6-31G(d)...

The Jahn-Teller and spin-orbit coupling in the ground states of the CF3O and CF3S radicals have been investigated experimentally by dispersed fluorescence spectroscopy. These spectra are analyzed using a theoretical model that simultaneously includes spin-orbit coupling and multimode Jahn-Teller, both linear and quadratic. We find that in each of these radicals a moderate linear Jahn-Teller eff...

Narrow-band conductors may turn insulating and magnetic as a consequence of strong electron-electron correlation. In molecular conductors, the concomitance of a strong Jahn-Teller coupling may give rise to the alternative possibility of a non-magnetic insulator, with or without a static cooperative Jahn-Teller distortion. In the latter case the insulator has Mott-like properties, with an intere...