Related papers: Evidence for Jahn-Teller-driven metal-insulator tr…
We explore the nature of the metal-insulator transition in $\beta^{\prime\prime}$-(BEDT-TTF)$_{2}$Hg(SCN)$_{2}$Cl by x-ray, electrical transport, ESR, Raman and infrared investigations. Magnetic and vibrational spectroscopy concurrently…
The consequences of the Jahn-Teller (JT) orbital-lattice coupling for magnetism of pseudospin J_{eff}=1/2 and J_{eff}=0 compounds are addressed. In the former case, represented by Sr_2IrO_4, this coupling generates, through the so-called…
The development of Mn-rich cathodes for Li-ion batteries promises to alleviate supply chain bottlenecks in battery manufacturing. Challenges in Mn-rich cathodes arise from Jahn-Teller (JT) distortions of Mn$^{3+}$, Mn migration, and phase…
The metal-insulator transition (MIT) in paramagnetic VO2 is studied within LDA+DMFT(IPT), which merges the local density approximation (LDA) with dynamical mean field theory (DMFT). With a fixed value of the Coulomb U=5.0eV, we show how the…
We study the controlled manipulation of the Jahn-Teller metal state of fulleride compounds using nonequilibrium dynamical mean field theory. This anomalous metallic state is a spontaneous orbital-selective Mott phase, which is characterized…
We study a two dimensional, two-band double-exchange model for $e_g$ electrons coupled to Jahn-Teller distortions in the presence of quenched disorder using a recently developed Monte-Carlo technique. In the absence of disorder the…
We employed {\it in-situ} pulsed laser deposition (PLD) and angle-resolved photoemission spectroscopy (ARPES) to investigate the mechanism of the metal-insulator transition (MIT) in NdNiO$_3$ (NNO) thin films, grown on NdGaO$_3$(110) and…
Epitaxial SrTi1-xVxO3 thin films with thicknesses of ~16 nm were grown on (001)-oriented LSAT substrates using the pulsed electron-beam deposition technique. The transport study revealed a temperature driven metal-insulator transition (MIT)…
We address the concomitant metal-insulator transition (MIT) and antiferromagnetic ordering in the novel pyrochlore iridate Eu2Ir2O7 by combining x-ray absorption spectroscopy, x-ray and neutron diffractions and density functional theory…
We present a combined density-functional theory and dynamical mean-field theory (DFT+DMFT) study of the full structural phase space of rutile-based vanadium dioxide (VO$_2$), including also the less studied M2 and T phases, using an…
The electronic properties of SrRuO3/LaAlO3 (SRO/LAO) superlattices with different interlayer thicknesses of SRO layers were studied. As the thickness of SRO layers is reduced, the superlattices exhibit a metal-insulator transition implying…
The quasi-one-dimensional linear chain compound HfTe3 is experimentally and theoretically explored in the few- to single-chain limit. Confining the material within the hollow core of carbon nanotubes allows isolation of the chains and…
Fast-ion conductors such as BaSnF4 are of significant interest for next-generation solid-state battery technologies due to their high ionic conductivity and chemical stability. However, the behaviour of these materials under extreme…
The metal-insulator transition observed in the In/Si(111)-4x1 reconstruction is studied by means of ab initio calculations of a simplified model of the surface. Different surface bands are identified and classified according to their origin…
The benzene cation (C6H6+) has a doublet (e_{1g}) ground state in hexagonal ring (D_{6h}) geometry. Therefore a Jahn-Teller (JT) distortion will lower the energy. The present theoretical study yields a model Huckel-type Hamiltonian that…
Density functional theory (DFT) has been widely applied to a variety of realistic materials but often struggles to explain the properties of correlated systems. The DFT + U method, which introduces a Hubbard U correction to the DFT, has…
The high-pressure behaviour of Na$_2$CuF$_4$ is explored by powder neutron diffraction and density functional theory (DFT) calculations. A first-order phase transition is observed to take place between 2.4 - 2.9 GPa, involving a…
The proposed switching mechanism is based on an electronically-induced metal-insulator transition occurring in conditions of the excess non-equilibrium carrier density under the applied electric field. First, this mechanism is developed on…
Exploring how mechanical strain can modify the magnetic properties of low-dimensional structures is one of the priorities of straintronics, an area in condensed matter physics. It has been proven by calculating the parameters of magnetic…
LaTiO$_3$ is known as Mott-insulator which orders antiferromagnetically at $T_{\rm N}=146$ K. We report on results of thermal expansion and temperature dependent x-ray diffraction together with measurements of the heat capacity, electrical…