Related papers: Single hole motion in LaMnO$_3$
We investigate the physical properties of the Ba$_{1-x}$K$_x$BiO$_3$ compounds with a focus on the optical properties. Results from the simple Holstein model, describing a single band coupled to an oxygen breathing mode with parameters…
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…
The polarized Raman spectra of stoichiometric LaTiO$_3$ (T$_N = 150$ K) were measured between 6 and 300 K. In contrast to earlier report on half-metallic LaTiO$_{3.02}$, neither strong background scattering, nor Fano shape of the Raman…
We consider electron(hole)-phonon coupling in crystalline organic semiconductors, using naphthalene for our case study. Employing a first-principles approach, we compute the changes in the self-consistent Kohn-Sham potential corresponding…
We report the direct observation of a "resonance" mode in the lowest-energy optic phonon very near the zone center around (111) in the multiferroic BiFeO$_3$ using neutron scattering methods. The phonon scattering intensity is enhanced when…
Polarons and spin-orbit (SO) coupling are distinct quantum effects that play a critical role in charge transport and spin-orbitronics. Polarons originate from strong electron-phonon interaction and are ubiquitous in polarizable materials…
We report on combined neutron and resonant x-ray scattering results, identifying the nature of the spin-orbital ground state and magnetic excitations in LuVO3 as driven by the orbital parameter. In particular, we distinguish between models…
The frequencies of transverse-optical $\Gamma$ phonons in KNbO$_3$ and KTaO$_3$ are calculated in the frozen-phonon scheme making use of the full-potential linearized muffin-tin orbital method. The calculated frequencies in the cubic phase…
I study the lattice dynamics and electron-phonon coupling in non-centrosymmetric quasi-one-dimensional K$_2$Cr$_3$As$_3$ using density functional theory based first principles calculations. The phonon dispersions show stable phonons without…
We examine the effects of hole-phonon interaction on the formation of hole pairs in the 2D Holstein t--J model. Using finite-lattice diagonalization techniques, we present exact results for the two-hole binding energy and the s-- and d-wave…
The effects of lattice relaxation in LaTiO$_3$/SrTiO$_3$ superlattices are investigated using a combination of LDA$+U$ density functional theory, and Hartree-Fock effective Hamiltonian calculations. We find noticeable ($\sim 0.1$--0.2 \AA)…
The quasi-particle weight of a single hole in an antiferromagnetic background is studied in the semiclassical approximation. We start from the t-J model, generalize it to arbitrary spin S by employing an appropriate coherent state…
First-principles calculations reveal a large cooperative coupling of Jahn-Teller (JT) distortion to oxygen-octahedron rotations in perovskite LaMnO$_3$. The combination of the two distortions is responsible for stabilizing the strongly…
We used Raman scattering to study the lattice and magnetic excitations in the hexagonal HoMnO3 single crystals. The E2 phonon mode at 237 cm-1 is affected by the magnetic order. This mode is related to the displacement of Mn and O ions in…
Fano resonances are a fundamental physical phenomenon that occurs when an open channel couples with a closed one, resulting in a resonant cancellation of transmission. In this article, we introduce a quantum simulator designed to observe…
We studied in detail the structural relaxation and Jahn-Teller distortion in LaMnO3 (001) surface of the orthorhombic phase by means of classical atomistic simulation. It is found that MnO2-terminated surface is more energetically favorable…
A mechanism of non-magnetic Kondo effect is proposed on the basis of a multiorbital Anderson model coupled with dynamical Jahn-Teller (JT) phonons. An electron system coupled dynamically with JT phonons has a vibronic ground state with…
One route to the control of quantum magnetism at ultrafast timescales is magnetophononics, the modulation of magnetic interactions by coherently driven lattice excitations. Theoretical studies of a gapped quantum magnet subject to…
Recent years have seen tremendous progress in experimental techniques to create uniaxial strain. Motivated by these advances we investigate the effect of uniaxial strain on LaMnO$_3$ employing ab-initio dynamical mean-field theory, and put…
We report on near normal far- and mid-infrared emission and reflectivity of NdMnO3 perovskite from room temperature to sample decomposition above 1800 K. At 300 K the number infrared active phonons is in close agreement with the 25…