Related papers: Pair correlation and dynamic Jahn-Teller effect: h…
In 1937 the Jahn-Teller (JT) effect addressed the instability (potential or actual) of non-linear symmetric molecules with degenerate orbital electronic states. In view of the large variety of JT activity that has taken place since then, we…
Half-Heusler and Heusler compounds have been of great interest for several decades for thermoelectric, magnetic, half-metallic and many other interesting properties. Among these systems, Zr-Ni-Sn compounds are interesting thermoelectrics…
We report the observation of an antipolar phase in cubic GaNb$_4$S$_8$ driven by an unconventional microscopic mechanism, the cooperative Jahn-Teller effect of Nb$_4$S$_4$ molecular clusters. The assignment of the antipolar nature is based…
The Hubbard model has been employed successfully to understand many aspects of correlation driven physical properties, in particular, the magnetic order in itenerant electron systems. In some systems such as Heusler alloys, manganites etc.,…
The exact numerical diagonalization and thermodynamics in an ensemble of small Hubbard clusters in the ground state and finite temperatures reveal intriguing insights into the nascent charge and spin pairings, Bose condensation and…
The formation of a long-range Jahn-Teller distortion in undoped manganites is studied within the dynamical mean-field theory taking both electron-phonon and electron-electron interactions into account. We find that the observed insulating…
The comment to article "Coexistence of Diamagnetism and Vanishingly Small Electrical Resistance at Ambient Temperature and Pressure in Nanostructures" shows the role of local electron pairing and Bose-Einstein-Condensation of pairs for…
The properties of transition metal compounds are largely determined by nontrivial interplay of different degrees of freedom: charge, spin, lattice, but also orbital ones. Especially rich and interesting effects occur in systems with orbital…
The mechanism of superconductivity caused by the electron-vibrational centres and their inherent oscillations in crystals and solid-state structures near room temperature and at higher temperatures - hyperconductivity is discussed and…
The Jahn-Teller effect explains distortions and non-degenerate energy levels in molecular and solid-state physics via a coupling of effective spins to collective bosons. Here we propose and theoretically analyze the quantum simulation of a…
The static electric dipole polarizability of $\mathrm{Na_N}$ clusters with even N has been calculated in a collective, axially averaged and a three-dimensional, finite-field approach for $2\le N \le 20$, including the ionic structure of the…
Hot dense helium is studied with first-principles computer simulations. By combining path integral Monte Carlo and density functional molecular dynamics, a large temperature and density interval ranging from 1000 to 1000000 K and 0.4 to 5.4…
We show that electronic-entropy effects in the size-evolutionary patterns of relatively small (as small as 20 atoms), simple-metal clusters become prominent already at moderate temperatures. Detailed agreement between our…
A C$_3$-symmetric crystal-field potential in the Fe(II)Fe(III) bimetallic oxalates splits the L=2 Fe(II) multiplet into two doublets and a singlet. In compounds that exhibit magnetic compensation, one of the doublets was predicted to lie…
We analyze fulleride superconductivity at experimental doping levels, treating the electron-electron and electron-phonon interactions on an equal footing, and establish the existence of novel physics which helps explain the unusually high…
Three high-spin phases recently discovered in the spin-crossover system Mn(taa) are identified through analysis by a combination of first-principles calculations and Monte Carlo simulation as a low-temperature Jahn-Teller ordered (solid)…
We investigate the localization and clustering features in $^{20}$Ne ($N=Z$) and neutron-rich $^{32}$Ne nuclei at zero and finite temperatures. The finite temperature Hartree-Bogoliubov theory is used with the relativistic density-dependent…
We report the results of detailed thermodynamic investigations of the Sn$_{20}$ cluster using density-functional molecular dynamics. These simulations have been performed over a temperature range of 150 to 3000 K, with a total simulation…
Half-Heusler (HH) alloys have attracted considerable interest as promising thermoelectric (TE) materials in the temperature range around 700 K and above, which is close to the temperature range of most industrial waste heat sources. The…
Jahn--Teller (JT) distortions are a key driver of physical properties in many correlated oxide materials. Cooperative JT distortions, in which long-range orbital order reduces the symmetry of the average structure macroscopically, are…