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The rapidly growing class of atomically thin and tunable van der Waals materials is intensely investigated both in the context of fundamental science and for new technologies. There is in this connection a widespread need for new ways to…
Recently, new Cr-based superconductors, A$_2$Cr$_3$As$_3$ (A = K, Rb, Cs), have gained a strong interest because of their one-dimensional crystal structures and electron correlations. Here we report the crystal structure and physical…
In this paper we describe the electrons of the 1D Hubbard model by a fluid of unpaired rotated electrons and a fluid of zero-spin rotated-electron pairs. The rotated electrons are related to the original electrons by a mere unitary…
We develop a formalism to describe the scattering of dark matter (DM) particles by electrons bound in crystals for a general form of the underlying DM-electron interaction. Such a description is relevant for direct-detection experiments of…
We investigate the thickness-dependent electronic structure of ultrathin SrIrO$_3$ and discover a transition from a semimetallic to a correlated insulating state below 4 unit cells. Low-temperature magnetoconductance measurements show that…
GdN bulk is studied with the local density approximation, on the Hartree-Fock level, and on the level of the hybrid functional B3LYP. A local basis set formalism is used, as implemented in the present CRYSTAL06 release. It is demonstrated…
Multi-electron transfer processes, such as hydrogen and oxygen evolution reactions, are crucially important in energy and biological science but require favorable catalysts to achieve fast kinetics. Nanostructuring catalysts can…
A curious behavior of electron correlation energy is explored. Namely, the correlation energy is the energy that tends to drive the system toward that of the uniform electron gas. As such, the energy assumes its maximum value when a…
The electronic structure of an infinite poly-guanine - poly-cytosine DNA molecule in its dry A-helix structure is studied by means of density-functional calculations. An extensive study of 30 nucleic base pairs is performed to validate the…
The crystallographic, magnetic, and transport properties of the van der Waals bonded, layered compound CrTe3 have been investigated on single crystal and polycrystalline materials. The crystal structure contains layers made up of lozenge…
Cerium, in which the 4$f$ valence electrons live at the brink between localized and itinerant characters, exhibits varying crystal structures and therefore anomalous physical properties with respect to temperature and pressure.…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
A system of confined charged electrons interacting via the long-range Coulomb force can form a Wigner crystal due to their mutual repulsion. This happens when the potential energy of the system dominates over its kinetic energy, i.e., at…
Using a combination of first-principles simulations, based on the density functional theory and Boltzmann's semiclassical theory, we have calculated the transport and thermoelectric properties of the half-metallic two dimensional electron…
In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…
Based on first-principles calculations, we systematically study the electronic, dielectric, and plasmonic properties of two-dimensional (2D) electride materials X$_2$N (X=Ca, Sr). We show that both Ca$_2$N and Sr$_2$N are stable down to…
Density functional theory (DFT) is used to rationalize magnetic parameters of hydrated electron trapped in alkaline glasses as observed using Electron Paramagnetic Resonance (EPR) and Electron Spin Echo Envelope Modulation (ESEEM)…
The checkerboard lattice has been proposed to host topological flat bands as a result of destructive interference among its various electronic hopping terms. However, it has proven challenging to realize experimentally due to the difficulty…
Two-dimensional moire superlattices have recently emerged as a fertile ground for creating novel electronic phases of matter with unprecedented control. Despite intensive efforts, theoretical investigation of correlated moire systems has…
Intermediate valence compounds containing rare earth or actinide ions are archetypal systems for the investigation of strong electron correlations. Their effective electron masses of 10 to 50 times the free electron mass result from a…