Related papers: Best Practices for Modelling Electrides
We report experiments on aluminum nanowires in ultra-high vacuum at room temperature that reveal a periodic spectrum of exceptionally stable structures. Two "magic" series of stable structures are observed: At low conductance, the formation…
The transport properties of interacting electrons for which the spin degree of freedom is taken into account are numerically studied for small two dimensional diffusive clusters. On-site electron-electron interactions tend to delocalize the…
We present a systematic study clarifying an electronic correlation trend of electrides from first principles. By using the maximally localized Wannier function and the constrained random phase approximation, we calculated the electronic…
We demonstrate in this paper that the recently discovered infinite-layer (IL) nickelates have much in common with a class of materials known as electrides. Oxide based electrides are compounds in which topotactic removal of loosely bound…
Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…
Since electronic and magnetic properties of many transition-metal oxides can be efficiently controlled by external factors such as the temperature, pressure, electric or magnetic field, they are regarded as promising materials for various…
We report measurements of the spatial dependence of the electron energy distribution in carbon nanotubes, from which electron interactions are determined. Using nonequilibrium tunneling spectroscopy with multiple superconducting probes, we…
The quantum correction to the conductivity have been studied in two types of 2D heterostructures: with doped quantum well and doped barriers. The consistent analysis shows that in the structures where electrons occupy the states in quantum…
In recent decades, scientists have developed the means to engineer synthetic periodic arrays with feature sizes below the wavelength of light. When such features are appropriately structured, electromagnetic radiation can be manipulated in…
We report nonresonant inelastic x-ray scattering from the semi-core 5d levels of several actinide compounds. Dipole-forbidden, high-multipole features form a rich bound-state spectrum dependent on valence electron configuration and…
We consider the problem of electron transport across a quasi-one-dimensional disordered multiply-scattering medium, and study the statistical properties of the electron density inside the system. In the physical setup that we contemplate,…
Quantum materials are driving a technology revolution in sensing, communication, and computing, while simultaneously testing many core theories of the past century. Materials such as topological insulators, complex oxides, quantum dots,…
Topological quantum materials hold great promise for future technological applications. Their unique electronic properties, such as protected surface states and exotic quasiparticles, offer opportunities for designing novel electronic…
We discuss the influence of the electromagnetic environment and the electron-electron interaction on the weak localization correction to the conductivity of a disordered metal. The theory of this phenomenon for sufficiently high…
Electrochemical impedance spectra for battery electrodes are usually interpreted using models that assume isotropic active particles, having uniform current density and symmetric diffusivities. While this can be reasonable for amorphous or…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…
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…
The Hubbard model describes interacting electrons on a lattice,a situation which occurs in various solid state materials and devices. The aim of the present paper is to briefly discuss this model and its applications in the study of…
We examine the relevance of magneto-elastic coupling to describe the complex magnetic and structural behaviour of the different classes of the iron superconductors. We model the system as a two-dimensional metal whose magnetic excitations…