Related papers: Dynamic electronic correlation effects in NbO$_2$ …
This paper investigates the effect of correlations in electronic bilayers on the longitudinal collective mode structure. We employ the dielectric permeability constructed by means of the classical theory of moments. It is shown that the…
We consider a minimal model to investigate the metal-insulator transition in VO$_2$. We adopt a Hubbard model with two orbital per unit cell, which captures the competition between Mott and singlet-dimer localization. We solve the model…
We have studied in detail the electronic structure of IrO$_2$ including spin-orbit coupling (SOC) and electron-electron interaction, both within the GGA+U and GGA+DMFT approximations. Our calculations reveal that the Ir t$_{2g}$ states at…
Reduced dimensionality and strong electronic correlations, which are among the most important ingredients for cupratelike high-Tc superconductivity, characterize also the physics of nickelate-based heterostructures. Starting from the…
The temperature dependence of the local structure of V_2O_3 in the vicinity of the metal to insulator transition (MIT) has been investigated using hard X-ray absorption spectroscopy. It is shown that the vanadium pair distance along the…
New calculations for vanadium dioxide, one of the most controversely discussed materials for decades, reveal that band theory as based on density functional theory is well capable of correctly describing the electronic and magnetic…
Metallization of initially insulating VO2 via ionic liquid electrolytes (electrolyte gating) has recently been a topic of much interest. It is clear that the metallization takes place electrochemically and there has previously been…
Iron oxide is a key compound to understand the state of the deep Earth. It has been believed that previously known oxides such as FeO and Fe2O3 will be dominant at the mantle conditions. However, recent observation of FeO2 shed another…
Electrolyte gating is widely used to induce large carrier density modulation on solid surfaces to explore various properties. Most of past works have attributed the charge modulation to electrostatic field effect. However, some recent…
Heterostructuring provides different ways to manipulate the orbital degrees of freedom and to tailor orbital occupations in transition metal oxides. However, the reliable prediction of these modifications remains a challenge. Here, we…
We introduce a theory that exposes the fundamental and previously overlooked connection between the correlation among electrons and the degree of quantum coherence of electronic states in matter. For arbitrary states, the effects only…
Elucidating the physics of the single-orbital Hubbard model in its intermediate coupling regime is a key missing ingredient to our understanding of metal-insulator transitions in real materials. Using recent non-perturbative many-body…
Coupled structural and electronic phase transitions underlie the multifunctional properties of strongly-correlated materials. For example, colossal magnetoresistance1,2 in manganites involves phase transition from paramagnetic insulator to…
We present a systematic investigation of the crystal and electronic structure and the magnetic properties above and below the metal-insulator transition of ball-milled VO$_2$ nanoparticles and VO$_2$ microparticles. For this research, we…
Using an \textit{ab initio} approach based on the GW approximation which includes strong local \textbf{k}-space correlations, the Metal-Insulator Transition of M$_2$ vanadium dioxide is broken down into its component parts and investigated.…
Many strongly correlated transition metal oxides exhibit a metal-insulator transition (MIT), the manipulation of which is essential for their application as active device elements. However, such manipulation is hindered by lack of…
The metal-insulator transition (MIT) of the Magneli phase V_4O_7 is studied by means of electronic structure calculations using the augmented spherical wave method. The calculations are based on density functional theory and the local…
Various intermetallic compounds harbor subtle electronic correlation effects. To elucidate this fact for the Fe-Al system, we perform a realistic many-body investigation based on the combination of density functional theory with dynamical…
V$_2$O$_5$ is a promising battery electrode material that can intercalate not only Li, but also more abundant alkaline metals such as Na and K, and even multivalent ions such as Al, Ca, Cu, Mg, and Zn. V$_2$O$_5$ exhibits several different…
Using the merger of local density approximation and dynamical mean field theory, we show how electronic correlations increase the thermopower of Na$_{0.7}$CoO$_2$ by 200%. The newly revealed mechanism is an asymmetric shift of (quasi)…