Related papers: Electron Localization in Non-Compact Covalent Bond…

We present a systematic study of the electronic structure of several prototypical correlated transition-metal oxides: VO2, V2O3, Ti2O3, LaTiO3, and YTiO3. In all these materials, in the low-temperature insulating phases the local and…

The Fe K X-ray absorption near edge structure (XANES) of BaFe2-xCoxAs2 superconductors was investigated. No appreciable alteration in shape or energy position of this edge was observed with Co substitution. This result provides experimental…

We find the recently developed strongly constrained and appropriately normed (SCAN) functional, now widely used in calculations of many materials, is not able to reliably describe the properties of deep defects and small polarons in a set…

Exact ground-state properties are presented by combining the diagonalization in the Fock space (and taking all hopping integrals and all two-site interactions) with the ab initio optimization of the Wannier functions. Electrons are…

Drawing inspiration from the domain of image super-resolution, we view the electron density as a 3D grayscale image and use a convolutional residual network to transform a crude and trivially generated guess of the molecular density into an…

Understanding the interatomic bonding and electronic properties of two-dimensional (2D) materials is crucial for preparing high-performance 2D semiconductor materials. We have calculated the band structure, electronic properties, and…

The magnetotransport behaviour inside the nematic phase of bulk FeSe reveals unusual multiband effects that cannot be reconciled with a simple two-band approximation proposed by surface-sensitive spectroscopic probes. In order to understand…

The accuracy of applying density functional theory to noncovalent interactions is hindered by errors arising from low-density regions of interaction-induced change in the density gradient, error compensation between correlation and exchange…

We report a numerical study of Anderson localization in a 2D system of non-interacting electrons with spin-orbit coupling. We analyze the scaling of the renormalized localization length for the 2D SU(2) model and estimate its…

We report hard x-ray photoemission spectroscopy measurements of the electronic structure of the prototypical correlated oxide SrxCa1-xVO3. By comparing spectra recorded at different excitation energies, we show that 2.2 keV photoelectrons…

Electron pairing is central to modern concepts of superconductivity, and provides a basis for the ubiquitous presence of h/2e in the theory and phenomenology. However, the lack of a consistent real-space picture of phonon-mediated pairing…

We present a non-decomposable approximation for the non-additive non-interacting kinetic energy (NAKE) for covalent bonds based on the exact behavior of the von Weizs\"{a}cker (vW) functional in regions dominated by one orbital. This…

The ground state equilibrium properties of copper-gold alloys have been explored with the state of art random phase approximation (RPA). Our estimated lattice constants agree with the experiment within a mean absolute percentage error…

This work presents transport coefficients of electrons (bulk drift velocity, longitudinal diffusion coefficient, and effective ionization frequency) in CO2 measured under time-of-flight conditions over a wide range of the reduced electric…

Layered lithium intercalating transition metal (TM) oxides are promising cathode materials for Li-ion batteries. Here we scrutinize the recently developed strongly constrained and appropriately normed (SCAN) density functional method to…

When semiconducting transition metal dichalcogenides heterostructures are stacked the twist angle and lattice mismatch leads to a periodic moir\'e potential. As the angle between the layers changes, so do the electronic properties. As the…

Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…

The electronic structure, when restricted to the d-band approximation, is a computational model that is both efficient and useful for describing transition metals. In the absence of considering delocalized sp-states, this approximation…

Negative compressibility is a sign of thermodynamic instability of open or non-equilibrium systems. In quantum materials consisting of multiple mutually coupled subsystems, the compressibility of one subsystem can be negative if it is…

The electronCT technique is an imaging method based on the multiple Coulomb scattering of relativistic electrons and has potential applications in medical and industrial imaging. It utilizes a pencil beam of electrons in the very high…