Related papers: Charge migration in metal-organic frameworks
Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied-d states and oxygen. In contrast, Hartree-Fock (HF) method can be a better approach for such…
The past decade has seen the emergence of ab initio computational methods for calculating phonon-limited carrier mobilities in semiconductors with predictive accuracy. More realistic calculations ought to take into account additional…
Magneto-transport properties in closed and open loop structures are carefully reviewed within a tight-binding formalism. A novel mesoscopic phenomenon where a non-vanishing current is observed in a conducting loop upon the application of an…
Theoretical studies on charge ordering phenomena in quarter-filled molecular (organic) conductors are reviewed. Extended Hubbard models including not only the on-site but also the inter-site Coulomb repulsion are constructed in a…
Altermagnets have recently emerged as a promising platform for spintronics due to their unique magnetic symmetry. However, most studies have focused on spin degrees of freedom, leaving the dynamic role of orbital degrees of freedom largely…
Application of secondary quantized self-consistent Dirac -- Hartree -- Fock approach to consider electronic properties of monolayer graphene with accounting of spin-polarized states allows to coherently explain experimental results on…
Metal-organic frameworks (MOFs) are of immense interest in applications such as gas storage and carbon capture due to their exceptional porosity and tunable chemistry. Their modular nature has enabled the use of template-based methods to…
We introduce the first multiorbital effective tight-binding model to describe the effect of electron-electron interactions in this system. Upon fixing all the effective hopping parameters in the normal state against an ab initio band…
The Dirac material ZrTe$_5$ at very low carrier density was recently found to be a nodal-line semimetal, where ultra-flat bands are expected to emerge in magnetic fields parallel to the nodal-line plane. Here we report that in very low…
We analyze the itinerant model for antiferromagnetism, which was developed previously by Plischke, Mattis, Brouers and Mizia. In this model we include both; single-site and two-site electron correlations. Including additionally band…
We develop a real-space first-principles method based on density functional theory to investigate orbitronic phenomena in complex materials. Using the Real-Space Linear Muffin-Tin Orbital method within the Atomic Sphere Approximation…
The physics of the Mott metal-insulator transition (MIT) has attracted huge interest in the last decades. However, despite broad efforts, some key theoretical predictions are still lacking experimental confirmation. In particular, it is not…
We have theoretically investigated the intrinsic carrier mobility in semimetals with distorted Dirac cones under both longitudinal and transverse acoustic phonon scattering. An analytic formula for the carrier mobility was obtained. It…
We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a carbon nanowire which is connected to ferromagnetic electrodes. The molecule itself is…
The geometry-dependent energy transfer rate from an electrically pumped inorganic semiconductor quantum well into an organic molecular layer is studied theoretically. We focus on F\"orster-type nonradiative excitation transfer between the…
The present work reports results from systematic multiconfiguration Dirac-Hartree-Fock calculations of electronic isotope shift factors for a set of transitions between low-lying states in neutral zinc. These electronic quantities together…
Density-functional based tight-binding is a powerful method to describe large molecules and materials. Metal-Organic Frameworks (MOFs), materials with interesting catalytic properties and with very large surface areas have been developed…
In systems with a real Bloch Hamiltonian band nodes can be characterised by a non-Abelian frame-rotation charge. The ability of these band nodes to annihilate pairwise is path dependent, since by braiding nodes in adjacent gaps the sign of…
Elucidating transport mechanisms and predicting transport coefficients is crucial for advancing material innovation, design, and application. Yet, state-of-the-art calculations are restricted to exact simulations of small lattices with…