Related papers: Evidence for Jahn-Teller-driven metal-insulator tr…
The insulator-bad metal transition observed in the Jahn-Teller (JT) magnets orthonickelates RNiO$_3$ (R = rare earth or yttrium Y) is considered to be a canonical example of the Mott transition, traditionally described in the framework of…
The structural, magnetic, and electronic properties of (STO)$_4$/(YTO)$_2$ superlattice consisting of Mott insulator YTiO$_3$ (YTO) and band insulator SrTiO$_3$ (STO) under strain are investigated by the density-functional-theory plus…
We study the influence of external pressure on the electronic and magnetic structure of EuMnO3 from first-principles calculations. We find a pressure-induced insulator-metal transition at which the magnetic order changes from A-type…
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…
At room temperature, bulk La$_{7/8}$Sr$_{1/8}$MnO$_3$ is in the dynamic Jahn--Teller O$^*$ phase, but undergoes a transition to a static, magnetically ordered Jahn--Teller phase at lower temperatures. Here we study a $6$ unit cells thin…
Compared to isolated C$_{60}^{3-}$ ions, characterized by a threedimensional equipotential trough at the bottom of the lowest adiabatic potential energy surface (APES), the Jahn-Teller (JT) effect in cubic fullerides is additionally…
The ultrathin film limit has been shown to be a rich playground for unusual low dimensional physics. Taking the example of SrRuO$_3$ which is ferromagnetic and metallic at the bulk limit, one finds that it becomes antiferromagnetic and…
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…
The metal-insulator transition in VO2 was investigated using the three-band Hubbard model, in which the degeneracy of the 3d orbitals, the on-site Coulomb and exchange interactions, and the effects of lattice distortion were considered. A…
We present a density functional theory (DFT) calculation in the generalized gradient approximation to study the possibility for the existence of Jahn-Teller (JT) or pseudo Jahn-Teller (PJT) type local distortions in the La-Ba-Cu-O…
First-principles calculations based on density functional theory + Hubbard U (DFT+U) approach have been carried out to study the strain induced variations in the optical and transport properties of the correlated perovskite SrVO$_3$. By…
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…
We report on the magnetic and phononic excitation spectrum of Sr3Cr2O8 determined by THz and infrared (IR) spectroscopy, and electron spin resonance (ESR) measurements across the Jahn-Teller transition, which is detected by specific-heat…
We investigate the effect of epitaxial strain on the Mott metal-insulator transition (MIT) in perovskite systems with d^1 and d^2 electron configuration of the transition metal (TM) cation. We first discuss the general trends expected from…
Heteroepitaxy offers a new type of control mechanism for the crystal structure, the electronic correlations, and thus the functional properties of transition-metal oxides. Here, we combine electrical transport measurements, high-resolution…
Dynamical mean-field theory (DMFT) has been employed in conjunction with density functional theory (DFT+DMFT) to investigate the metal-insulator transition (MIT) of strongly correlated $3d$ electrons due to quantum confinement. We shed new…
The Jahn-Teller effect in the charge-ordered (CO) state for La1-xCaxMnO3 (0.5<x<0.87) was studied by measuring the low-temperature powder x-ray diffraction, internal friction, and shear modulus. We find that the electron-lattice interaction…
The functional properties of transition metal perovskite oxides are known to result from a complex interplay of magnetism, polarization, strain, and stoichiometry. Here, we show that for materials with a cooperative Jahn-Teller distortion,…
Metallic oxide SrVO3 represents a prototype system for the study of the mechanism behind thickness-induced metal-to-insulator transition (MIT) or crossover in thin films due to its simple cubic symmetry with one electron in the 3d state in…
We have investigated the half-filling two-orbital Hubbard model on a triangular lattice by means of the dynamical mean-field theory (DMFT). The densities of states and optical conductivity clearly show the occurence of metal-insulating…