Related papers: Revealing molecular orbital gating by transition-v…
We show that the Mott metal-insulator transition in the standard one-band Hubbard model can be understood as a topological phase transition. Our approach is inspired by the observation that the mid-gap pole in the self-energy of a Mott…
We report first-principles analysis on the bias dependence of spin-transfer torque (STT) in Fe/MgO/Fe magnetic tunnel junctions. The in-plane STT changes from linear to nonlinear dependence as the bias voltage is increased from zero. The…
Here we analyze multiple symmetry-inequivalent atomic configurations across the entire composition range of the isovalent and isostructural Mo$_x$W$_{1-x}$S$_2$ alloy using density-functional theory and Monte Carlo simulations. Our results…
Molecules are the most demanding quantum systems to be simulated by quantum computers because of their complexity and the emergent role of quantum nature. The recent theoretical proposal of Huh et al. (Nature Photon., 9, 615 (2015)) showed…
The occupation of d-orbitals controls the magnitude and anisotropy of the inter-atomic electron transfer in transition metal oxides and hence exerts a key influence on their chemical bonding and physical properties. Atomic-scale modulations…
We study in depth the charge susceptibility for the band Hatsugai-Kohmoto (HK) and orbital (OHK) models. As either of these models describes a Mott insulator, the charge susceptibility takes on the form of a modified density response…
The electronic structure of the vanadium dioxide VO_2 in the tetragonal R and two monocinic M_1 and M_2 structural modifications was calculated in frames of the local-density functional (LDA) approach and the LSDA + U formalism of…
In scanning tunneling microscopy of molecules, an insulating buffer layer is often introduced to reduce interactions between adsorbed molecules and the substrate. Focusing on tunneling through the molecule's electronic transport gap, we…
High-order harmonic generation (HHG) in solids is profoundly influenced by the dephasing of the coherent electron-hole motion driven by an external laser field. The exact physical mechanisms underlying this dephasing, crucial for accurately…
PrMnO$_3$ (PMO) based RRAM shows selector-less behavior due to high-non-linearity. Recently, the non-linearity, along with volatile hysteresis, is demonstrated and utilized as a compact oscillator to enable highly scaled oscillatory…
Under open-circuit condition, the current is not extracted and the photogenerated carriers in principle disappear only by recombination. We study the open-circuit voltage $V_{\rm OC}$ and transient photovoltage under the effect of bulk…
A well-known approach to describe the dynamics of an open quantum system is to compute the master equation evolving the reduced density matrix of the system. This approach plays an important role in describing excitation transfer through…
Recently experiments have shown very significant spin activity in biological molecules such as DNA, proteins, oligopeptides and aminoacids. Such molecules have in common their chiral structure, time reversal symmetry and the absence of…
We study the Mott metal-insulator transition in the two-band Hubbard model with different hopping amplitudes $t_1$ and $t_2$ for the two orbitals on the two-dimensional square lattice by using {\it non-magnetic} variational wave functions,…
The possibility of suddenly ionized molecules undergoing extremely fast electron hole dynamics prior to significant structural change was first recognized more than 20 years ago and termed charge migration. The accurate probing of ultrafast…
The effect of a time-modulated gate-voltage on the differential conductance $G$ of a saddle-point constriction is studied. The constriction is modeled by a symmetric saddle-point potential and the time-modulated gate-voltage is represented…
We present a model of the molecular transistor, operation of which is based on the interplay between two physical mechanisms, peculiar to open quantum systems that act in concert: PT-symmetry breaking corresponding to coalescence of…
The open circuit voltage Voc and the corresponding charge carrier density were measured in dependence of temperature and illumination intensity by current-voltage and charge extraction measurements for P3HT:PCBM and P3HT:bisPCBM solar…
Understanding molecular state evolution is central to many disciplines, including molecular dynamics, precision measurement, and molecule-based quantum technology. Details of the evolution are obscured when observing a statistical ensemble…
We report a quantum phase transition between orbital-selective Mott states, with different localized orbitals, in a Hund's metals model. Using the density matrix renormalization group, the phase diagram is constructed varying the electronic…