Related papers: Dynamical Jahn-Teller effect in the first excited …
The interactions between $e_g$ orbitals in neighboring sites are investigated in LaMnO$_3$ by taking into account virtual exchange of electrons and phonons. The spin and orbital ordering temperatures and the spin wave dispersion relation…
Vibrational and magnetic properties of single-crystal uranium-thorium dioxide (UxTh1-xO2) with a full range of 0<x<1 is investigated. Thorium dioxide is a diamagnet whose thermal properties are governed by lattice vibration. The addition of…
The fine structure and temperature evolution of infrared spectra have been intensively used to probe the nature of Jahn-Teller dynamics in correlated materials. At the same time, theoretical framework to adequately extract the information…
Starting from a multipole expansion of intra- molecular Coulomb interactions, we present configuration interaction calculations of the molecular energy terms of the hole configurations hu^m, m=2-5, of C60^{m+} cations, of the electron…
First-principles density functional theory methods are used to investigate the structure, energetics, and vibrational motions of the neutral vacancy defect in diamond. The measured optical absorption spectrum demonstrates that the…
We investigate the highly frustrated spin and orbital superexchange interactions in cubic vanadates. The fluctuations of $t_{2g}$ orbitals trigger a {\it novel mechanism of ferromagnetic interactions} between spins S=1 of V$^{3+}$ ions…
The orbital degree of freedom in rare-earth nickelates is typically inactive across the temperature-driven metal-insulator transition, where the system develops two inequivalent Ni sites associated with Ni-O bond disproportionation and…
We explore the possibility of calculating electronic excited states by using perturbation theory along a range-separated adiabatic connection. Starting from the energies of a partially interacting Hamiltonian, a first-order correction is…
We study the unconventional insulating state in A_4C_{60} with a variety of approaches, including density functional calculations and dynamical mean-field theory. While the former predicts a metallic state, in disagreement with experiment,…
The binding energy of A3C60, a conductor, is described well by an ionic solid type calculation. This succeeds because there is little overlap between molecular wave functions on neighbouring sites, so that electrons are practically…
Jahn-Teller (JT) electron-phonon coupling effects in the colossal magnetoresistance perovskite compounds $La_{1-x}A_xMnO_3$ are investigated. Electron-electron correlations between two degenerate Mn $e_g$ orbitals are studied in the…
The discovery in 1991 of high temperature superconductivity (SC) in A3C60 compounds, where A is an alkali ion, has been rapidly ascribed to a BCS mechanism, in which the pairing is mediated by on ball optical phonon modes. While this has…
The phase diagram of half-doped manganite systems of formula A_{0.5}A'_{0.5}MnO_3 is investigated within a single-orbital model incorporating magnetic double-exchange and superexchange, together with intersite Coulomb and electron-lattice…
The low-energy spectra of the single-mode h x (G+H) linear Jahn-Teller model is studied by means of exact diagonalization. Both eigenenergies and photoemission spectral intensities are computed. These spectra are useful to understand the…
Based on the magnetoresistance, magnetization, ultrasound, and crystallographic data, we studied the role of the cooperative Jahn-Teller effect in the charge ordered (CO) state for La1-xCaxMnO3. We found that, with increasing the fraction…
The magnetic properties and electronic structure of the ground and excited states of two recently characterized endohedral metallo-fullerenes, [Gd$_2$@C$_{78}$]$^{-}$ (1) and [Gd$_2$@C$_{80}$]$^{-}$ (2), have been studied by theoretical…
We investigate the localized-electron character of the Mott-insulating phase in A$_3$C$_{60}$ using a single-site multiorbital electron model coupled to anisotropic molecular vibrations (Jahn--Teller phonons). We apply the spherical-tensor…
In contrary to customarily consideration of the Jahn-Teller theorem for 3d-ion compounds in the orbital space only we point out that it has to be considered in the spin-orbital space. It is despite the weakness of the intraatomic spin-orbit…
We describe a variational method to solve the Holstein model for an electron coupled to dynamical, quantum phonons on an infinite lattice. The variational space can be systematically expanded to achieve high accuracy with modest…
The Jahn-Teller effect is a fascinating and ubiquitous phenomenon in modern quantum physics and chemistry. We propose a class of oxides with melilite structure Ba$_2$TGe$_2$O$_7$ (T=V,Ni) where Jahn-Teller distortions are the main…