Related papers: Jahn-Teller effect in cubic fullerides A$_{3}$C$_{…
A lattice-gas model is suggested for describing the ordering phenomena in alkali-metal fullerides of face-centered-cubic structure assuming the electric charge of alkali ions residing in either octahedral or tetrahedral interstitial sites…
We posit that there exist deep and fundamental relationships between the above seemingly very different materials. The carrier concentration-dependences of the electronic behavior in the conducting organic charge-transfer solids and layered…
NaNiO$_2$ is a Ni$^{3+}$-containing layered material consisting of alternating triangular networks of Ni and Na cations, separated by octahedrally-coordinated O anions. At ambient pressure, it features a collinear Jahn--Teller distortion…
We analyze the electronic structure of a mixed-valence ladder system. We find that structural anisotropy and complex electron correlations lead to on-rung charge localization and insulating character. Charge fluctuations within the rung of…
The origin of the cooperative Jahn-Teller distortion and orbital-order in LaMnO3 is central to the physics of the manganites. The question is complicated by the simultaneous presence of tetragonal and GdFeO3-type distortions and the strong…
We study the influence of the lattice structure, the Jahn-Teller effect and the Hund's rule coupling on a metal-insulator transition in AnC60 (A= K, Rb). The difference in lattice structure favors A3C60 (fcc) being a metal and A4C60 (bct)…
Motivated by the recent experimental report of a possible light-induced superconductivity in A3C60 at high temperature [Mitrano et al., Nature 530, 451 (2016)], we investigate theoretical mechanisms for enhanced superconductivity in A3C60…
K$_2$ReCl$_6$ belongs to the antifluorite family and exhibits a sequence of structural transitions above the onset of magnetic order at $T_N$ = 12 K. Because of its 5d3 electronic configuration in an octahedral coordination, the ground…
Using first-principles techniques, we study the structural, magnetic and electronic properties of (111)-oriented (LaMnO$_3$)$_{2n}$$\vert$(SrMnO$_3$)$_{n}$ superlattices of varying thickness ($n=2,4,6$). We find that the properties of the…
Electronic states in metallic nanoclusters form energy shells and degree of their filling depends on the number of delocalized electrons. In the region close to half-filling the cluster geometry oscillates between the prolate and oblate…
We argue that the unusual properties of a wide class of materials based on Jahn-Teller 3d and 4d ions with different crystal and electronic structures, from quasi-two-dimensional unconventional superconductors (cuprates, nickelates,…
Interplay of nonlinear and quantum effects in the ground state of the E$\otimes (b_1+b_2)$ Jahn-Teller model was investigated by the {\it variational approach and exact numerical simulations}. They result in the recognition of (i)…
The properties of a dilute electron gas, coupled to the lattice degrees of freedom, are studied and compared with the properties of an electron gas at half-filling, where spinless fermions with two orbitals per lattice site are considered.…
We present a computational scheme for ab initio total-energy calculations of materials with strongly interacting electrons using a plane-wave basis set. It combines ab initio band structure and dynamical mean-field theory and is implemented…
The order-disorder type phase transition caused by the vibronic interaction (collective Jahn-Teller effect) in a monoclinic CuInP$_2$S$_6$ crystal is analyzed. For this purpose, a trigonal protostructure model of CuInP$_2$S$_6$ is created,…
One of the most exciting features of the hole centers CuO_{4}^{5-} in doped cuprates is an unusually complicated ground state which is the result of the electronic quasi-degeneracy. An additional hole, doped to the basic CuO_{4}^{6-}…
We have studied the volume collapse of LaMnO$_3$ at the Jahn- Teller (JT) transition temperature T$_{JT}$=750 K which has recently been found in high temperature powder x- ray and neutron diffraction experiments. We construct a model…
The Jahn-Teller theorem constitutes one of the most popular and stringent concepts, applicable to all fields of chemistry. In open shell transition elements chemistry and physics, 3d4, 3d9, and 3d7(low-spin) configurations in octahedral…
We investigate the effect of the experimentally observed Jahn-Teller distortion of the oxygen octahedra in LaTiO3 on the magnetic exchange. We present a localized model for the effective hopping between nearest-neighbor Ti ions and the…
Jahn-Teller effect in bivalley Si(100) MOSFET under conditions of quantum Hall effect at integer filling factors nu=1,2,3 is studied. This system is described by SU(4) hidden symmetry. At nu=2 static and dynamic lattice deformation creates…