相关论文: Orbital ordering transition in the single-layer ma…
We have studied the interplay between orbital ordering, Jahn-Teller and GdFeO3-type lattice distortions in perovskite-type transition-metal oxides using model Hartree-Fock calculations. It has been found that the covalency between A-site…
Stereoisomers of C$_{13}$Cl$_2$ exhibiting helical orbitals around a ring of carbon atoms were synthesized by atom manipulation on NaCl surfaces. We resolved the enantiomeric geometries of the singlet states by atomic force microscopy and…
The oxygen-exchange behavior has been studied in half-doped manganese and cobalt perovskite oxides. We have found that the oxygen diffusivity in Gd_{0.5}Ba_{0.5}MnO_{3-\delta} can be enhanced by orders of magnitude by inducing…
We discuss a hopping model of electrons between idealized molecular sites with local orbital degeneracy and dynamical Jahn-Teller effect, for crystal field environments of sufficiently high symmetry. For the Mott-insulating case (one…
We investigate a quarter-filled two-band Hubbard model involving a crystal-field splitting, which lifts the orbital degeneracy as well as an inter-orbital hopping (inter-band hybridization). Both terms are relevant to the realistic…
We present a scalable machine learning (ML) force-field model for the adiabatic dynamics of cooperative Jahn-Teller (JT) systems. Large scale dynamical simulations of the JT model also shed light on the orbital ordering dynamics in colossal…
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…
We review our recent x-ray scattering studies of charge and orbital order in doped manganites, with specific emphasis on the role of orbital correlations in Pr_1-xCa_xMnO_3. For x=0.25, we find an orbital structure indistinguishable from…
Crystal and magnetic structures of the high-pressure stabilized perovskite phase of TlMnO3 have been studied by neutron powder diffraction. The crystal structure involves two types of primary structural distortions: a+b-b-octahedral tilting…
We study the interplay of crystal field splitting and Hund coupling in a two-orbital model which captures the essential physics of systems with two electrons or holes in the e_g shell. We use single site dynamical mean field theory with a…
The complex interplay of charge, spin, orbital, and lattice degrees of freedom governs emergent phases in quantum materials, making strain a powerful control parameter. Recent advances in free-standing layer techniques have enabled extreme…
We investigate the evolution of spin and orbital order in undoped LaMnO$_3$ under increasing temperature with a model including both superexchange and Jahn-Teller interactions. We used several cluster mean field calculation schemes and find…
The local and intermediate structure of stoichiometric LaMnO$_3$ has been studied in the pseudocubic and rhombohedral phases at high temperatures (300 to 1150 K). Neutron powder diffraction data were collected and a combined Rietveld and…
Single-site dynamical mean field theory is used to determine the magnetic and orbital-ordering phase diagram for a model of electrons moving on a lattice with three orbital states per site and with the fully rotationally invariant…
Based on the analysis of a two-orbital Hubbard model within a mean-field approach, we propose a mechanism for an orbital selective phase transition (OSPT) where coexistence of localized and itinerant electrons can be realized. We show that…
In recent years, orbitronic effects have attracted growing attention as complementary counterparts to the well-established spintronic phenomena. In this work, we demonstrate that monolayers of transition metal dichalcogenides provide an…
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…
The complex phase diagram of manganites with simultaneously active spin, charge, orbital, and lattice degrees of freedom continues providing surprises. In a recent groundbreaking experiment, membranes of the perovskite manganite…
We show that spin-orbit coupling (SOC) plays Janus-faced roles on the orbitally-selective Mott transitions in a three-orbital Hubbard model with crystal field splitting at a specific filling of $2/3$, which is a minimal Hamiltonian for…
An electronic effect on a macroscopic domain structure is found in a strongly correlated half-doped manganite film Nd$_{0.5}$Sr$_{0.5}$MnO3 grown on a (011) surface of SrTiO3. The sample has a high-temperature (HT) phase free from…