Related papers: Structural relaxation due to electronic correlatio…
We report the electronic structure of monoclinic CuO as obtained from first principles calculations utilizing density functional theory plus effective Coulomb interaction (DFT + U) method. In contrast to standard DFT calculations taking…
We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method…
Determining the electronic structure of La$_3$Ni$_2$O$_7$ is an essential step towards uncovering their superconducting mechanism. It is widely believed that the bilayer apical oxygens play an important role in the bilayer La$_3$Ni$_2$O$_7$…
We investigate the halide perovskite TiF$_3$, renowned for its intricate interplay between structure, electronic correlations, magnetism, and thermal expansion. Despite its simple structure, understanding its low-temperature magnetic…
The two-dimensional Falicov-Kimball model in the presence of a perpendicular magnetic field is investigated by the dynamical mean-field theory. Within the model the interplay between electron correlations and the fine electron structure due…
The electronic structure of interfaces between LaAlO$_3$ and SrTiO$_3$ is studied using local spin density approximation (LSDA) with intra-atomic Coulomb repulsion (LSDA+U). We find that the nature of the interface metallic states is…
BaFe2S3 is a special iron superconductor with two-leg ladder structure which can help to unravel the role played by the electronic correlations in high-Tc superconductivity. At zero pressure it is insulating with stripe antiferromagnetic…
We show that the layered-structure BaCuS$_2$ is a moderately correlated electron system in which the electronic structure of the CuS layer bears a resemblance to those in both cuprates and iron-based superconductors. Theoretical…
We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…
Motivated by the puzzling report of the observation of a ferromagnetic insulating state in LaMnO$_3$/SrTiO$_3$ heterostructures, we calculate the electronic and magnetic state of LaMnO$_3$, coherently matched to a SrTiO$_3$ square substrate…
The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF$_3$) perovskite. Using modified hybrid exchange-correlation functionals within the density functional theory…
Several new aspects of the subtle interplay between electronic correlations and disorder are reviewed. First, the dynamical mean-field theory (DMFT)together with the geometrically averaged ("typical") local density of states is employed to…
Topological superconductors host new states of quantum matter which show a pairing gap in the bulk and gapless surface states providing a platform to realize Majorana fermions. Recently, alkaline-earth metal Sr intercalated Bi2Se3 has been…
Relaxor ferroelectrics, which can exhibit exceptional electromechanical coupling are some of the most important functional materials with applications ranging from ultrasound imaging to actuators and sensors in microelectromechanical…
We describe a broadly-applicable theory of spin relaxation in materials with incoherent charge transport; examples include amorphous inorganic semiconductors, organic semiconductors, quantum dot arrays, and systems displaying…
Electronic devices exhibit changes in electrical resistance over time at varying rates, depending on the configuration of certain components. Since measuring overall electrical resistance requires partial disassembly, only a limited number…
Study of the dephasing in electronic systems is not only important for probing the nature of their ground states, but also crucial to harnessing the quantum coherence for information processing. In contrast to well-studied conventional…
The kagome metals $A$V$_3$Sb$_5$ ($A=$ K, Cs, Rb) have become a fascinating materials platform following the discovery of many novel quantum states due to the interplay between electronic correlation, topology, and geometry. Understanding…
Electron microscopy relies on the spatial coherence of electron beams to generate atomic-scale images using interference and diffraction, which can be degraded by inelastic scattering processes that induce decoherence. Here, we present a…
Electron transport through amorphous monatomic metallic structures generated earlier by molecular dynamics simulations is studied numerically. The interference of electronic trajectories backscattered by the structural disorder probes the…