相关论文: Evidence for Jahn-Teller-driven metal-insulator tr…

The effect of epitaxial strain on structural, magnetic and electronic properties of BaFeO 3 per- ovskite oxide are investigated from first principles calculations, using the Density Functional The- ory (DFT) plus the Hubbard approach…

We present results of combined density functional theory plus dynamical mean-field theory (DFT+DMFT) calculations, which show that the Mott insulator LaTiO3 undergoes an insulator-to-metal transition under compressive epitaxial strain of…

We present a first-principles study of the multimode Jahn-Teller (JT) effect in the exctied $^{3}E$ state of the negatively charged nitrogen-vacancy (NV) center in diamond. Using density functional theory combined with an intrinsic…

We use density functional theory plus dynamical mean-field theory (DFT+DMFT) to study multiple control parameters for tuning the metal-insulator transition (MIT) in CaVO$_3$ thin films. We focus on separating the effects resulting from…

We present evidence that the insulator to metal transition in (La,Ca)MnO3 near x~0.2 is driven by the suppression of coherent Jahn-Teller distortions, originating from d type orbital ordering. The orbital ordered state is characterised by…

The co-existence of band Jahn-Teller (BJT) effect with superconductivity (SC) is studied for correlated systems, with orbitally degenerate bands using a simple model. The Hubbard model for a doubly degenerate orbital with the on-site…

Using density functional theory (DFT) with local density approximation (LDA) and generalized gradient approximation (GGA) correlation functionals, the electronic and magnetic structures of cubic BaFeO$_{3}$ in the ferromagnetic (FM) and…

Rare earth perovskites ($R^{3+}$M$^{3+}$O$_3$), with $e_g^1$ electronic occupation of the M $d$ states, display different types of metal-insulator transition. For manganites (M=Mn), metal-insulator transition is usually induced by the…

Dynamical Jahn-Teller effect has escaped so far direct observation in metallic systems. It is particularly believed to be quenched also in correlated conductors with orbitally degenerate sites such as cubic fullerides. Here the Gutzwiller…

Using elastic and inelastic neutron scattering, we investigated the evolution of the local atomic structure and lattice dynamics of La(1-x)Sr(x)CoO3 (x=0-0.5) as it crosses over with x from an insulator to a ferromagnetic metal (FMM). Our…

Jahn--Teller (JT) distortions are a key driver of physical properties in many correlated oxide materials. Cooperative JT distortions, in which long-range orbital order reduces the symmetry of the average structure macroscopically, are…

We present evidence that the metal-insulator transition (MIT) in a tensile strained NdNiO3 (NNO) film is facilitated by a redistribution of electronic density and neither requires Ni charge disproportionation nor symmetry change [1, 2].…

The microscopic mechanism of the hydrogen-induced metal-insulator transition in SmNiO$_3$ is clarified by means of density-functional theory with the Hubbard U correction. While 100% of hydrogen doping per Ni atom has been supposed to be…

The double-exchange model for the Mn oxides with orbital degeneracy is studied with including on-site Coulomb repulsion, Jahn-Teller (J-T) coupling and doping-induced disorder. In the strong interaction limit, it is mapped onto a…

The combination of density functional theory and single-site dynamical mean-field theory, using both Hartree and full continuous-time quantum Monte Carlo impurity solvers, is used to study the metal-insulator phase diagram of perovskite…

The density functional plus U method is used to obtain the electronic structure, lattice relaxation and metal-insulator phase diagram of superlattices consisting of $m$ layers of Gadolinium Titanate (GdTiO$_{3}$) alternating with $n$ layers…

Understanding of the metal-insulator transition (MIT) in correlated transition-metal oxides is a fascinating topic in condensed matter physics and a precise control of such transitions plays a key role in developing novel electronic…

This paper reviews recent experimental and theoretical developments of the dynamic Jahn-Teller effect-driven phenomena in heavy transition metal-based spin-orbit Mott insulators. In cubic $4d/5d$ transition metal compounds, the spin,…

Combining density functional theory (DFT) and embedded dynamical mean-field theory (DMFT) methods, we study the metal-insulator transition in $R_2$Ir$_2$O$_7$ ($R$=Y, Eu, Sm, Nd, Pr, and Bi) and the topological nature of the insulating…

In the perovskite oxide SrCrO$_{3}$ the interplay between crystal structure, strain and orbital ordering enables a transition from a metallic to an insulating electronic structure under certain conditions. We identified a narrow window of…