Related papers: Dynamic Jahn-Teller effect in the strong spin-orbi…
The mechanism of superconductivity in cuprates remains one of the big challenges of condensed matter physics.High Tc cuprates crystallize into layered perovskite structure featuring copper oxygen octahedral coordination. Due to the Jahn…
Few materials undergo cooperative Jahn-Teller (JT) transitions at low temperatures, but zircon-type oxides are one class that includes DyVO$_4$, which transforms from a tetragonal to an orthorhombic structure at around 13.6 K, with a narrow…
We apply density functional theory to investigate interactions between electronic and vibrational states in crystal defects with multi-mode dynamical Jahn-Teller (JT) systems. Our focus is on transitions between orbital singlet and…
The development of Mn-rich cathodes for Li-ion batteries promises to alleviate supply chain bottlenecks in battery manufacturing. Challenges in Mn-rich cathodes arise from Jahn-Teller (JT) distortions of Mn$^{3+}$, Mn migration, and phase…
A novel form of Jahn-Teller (JT) effect in the cuprates can be reinterpreted as a conventional JT effect on a lattice with a larger unit cell. There is a triplet of instabilities, parametrized by a pseudospin, consisting of a form of the…
Impurity ions with orbitally degenerate ground electronic configuration embedded in metals are subjects to both the Kondo effect and the Jahn-Teller instability. While increasing the Jahn-Teller coupling, one passes, from the region of…
The subtle interplay between spin-orbit coupling, exchange interactions, and cation ordering can lead to exotic magnetic states in transition-metal ions. We report a comprehensive study of the Re-based (5$d^1$) ordered double perovskite…
Circularly polarized femtosecond UV laser pulse can remove a {\pi} electron from benzene in such a way that the leftover hole circulates around the cation as a persistent ring current. We investigate the time dependent strength of the…
We propose a novel mechanism of superconductivity in MgB$_2$ based on the dynamic electronic structure of the $p\sigma$-orbitals coupled with $e_{2g}$ phonons. A nonconventional superconducting state is found to arise frome lectron-phonon…
We investigate the Jahn-Teller structural phase transition in LaMnO$_3$ at $T_{JT} \simeq 750$ K using molecular dynamics simulations based on machine-learning force fields trained on ab initio data. Analysis of the site-site correlation…
In the isostructural oxides Ca3CoMO6 (M = Co, Rh, Ir), the CoMO6 chains made up of face-sharing CoO6 trigonal prisms and MO6 octahedra are separated by Ca atoms. We analyzed the magnetic and electronic properties of these oxides on the…
There is great interest in hybrid organic-inorganic materials such as metal-organic frameworks (MOFs). The compounds [C(NH$_{2}$)$_{3}$]M(HCOO)$_{3}$, where M=Cu$^{2+}$ or Cr$^{2+}$ are Jahn-Teller (JT) active ions, are MOF with perovskite…
It is demonstrated that under common conditions a molecular solid subject to Jahn-Teller interactions supports stable Q-ball-like non-topological solitons. Such solitons represent a localized lump of excess electric charge in periodic…
In the present review different effects related to the orbital degrees of freedom are discussed. Leaving aside such aspects as the superexchange mechanism of the cooperative Jahn-Teller distortions and different properties of…
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…
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…
Resonant soft x-ray diffraction has been used to probe the temperature dependent orbital and magnetic structure of $\mathrm{LaSr_{2}Mn_{2}O_7}$. Previous crystallographic studies have shown that this material has almost no MnO$_{6}$ oxygen…
Distortions of the oxygen sublattice couple to $e_g$ orbitals of Mn$^{3+}$ and drive a cooperative Jahn-Teller (orbital ordering) transition in LaMnO$_3$. A simple model for this transition is studied. Without further adjustment, the model…
The dynamical Jahn--Teller effect on fullerene sites in insulating Cs$_3$C$_{60}$ is investigated fully ab initio. The vibronic excitations of rotational type are at $\ge$65 cm$^{-1}$ while the net kinetic contribution to the Jahn--Teller…
We analyze the spin-orbit and Jahn-Teller interactions in $T_d$ symmetry that are relevant for substitutional transition metal defects in semiconductors. We apply our theory to the substitutional nickel defect in diamond and compute the…