Related papers: Effect of chemical disorder on the electronic stop…
Electronic-structure methods based on density-functional theory (DFT) were used to directly quantify the effect of chemical short-range order (SRO) on thermodynamic, structural, and electronic properties of archetypal face-centered-cubic…
In metallic nanoparticles, shifts in the ionization energy of surface atoms with respect to bulk atoms can lead to surface bands. Within a simple Tight Binding model we find that the projection of the electronic density of states on these…
The electronic band structure of crystals is generally influenced by the periodic arrangement of their constituent atoms. Specifically, the emerging two-dimensional (2D) layered structures have shown different band structures with respect…
The susceptibility of nickel-based superalloys to processing-induced crack formation during laser powder-bed additive manufacturing is studied. Twelve different alloys -- some of existing (heritage) type but also other newly-designed ones…
Stabilization and dispersion of electrical charge by colloids in non-polar media, such as nano-particles or inverse micelles, is significant for a variety of chemical and technological applications, ranging from drug delivery to e-ink. Many…
Normal state resistivity and Hall effect are shown to be successfully modeled by a two-band model of holes and electrons that is applied self-consistently to (i) DC transport data reported for eight bulk-crystal and six oriented-film…
In Lithium ion batteries (LIBs), proper design of cathode materials influences its intercalation behavior, overall cost, structural stability, and its impact on environment. At present, the most common type of cathode materials, NCA , has…
We re-calculate electron yields and stopping power of protons colliding with surfaces of NaCl-type insulators. In this article, the projectile is considered to move taking into account the static and polarization potentials with all the…
The first part of this article centers on the fact that key features of the dynamical response of weakly-correlated materials (the alkalis, Al), have been found experimentally to differ qualitatively from simple-model behavior. In the…
We study non-interacting systems with a power-law quasiparticle dispersion $\xi_{\bf k}\propto k^\alpha$ and a random short-range-correlated potential. We show that, unlike the case of lower dimensions, for $d>2\alpha$ there exists a…
On the quest for efficient thermoelectrics, semiconducting behavior is a targeted property. Yet, this is often difficult to achieve due to the complex interplay between electronic structure, temperature, and disorder. We find this to be the…
Organic molecular solids can exhibit rich phase diagrams. In addition to structurally unique phases, translational and rotational degrees of freedom can melt at different state points, giving rise to partially disordered solid phases. The…
We have studied the changes in the electronic structure and the superconducting transition temperature T_c of Mg(B_{1-x}C_{x})_{2} alloys as a function of x with 0\leq x\leq 0.3. Our density-functional-based approach uses coherent-potential…
Non-equilibrium energy dissipation in multi-shell swift-ion/matter systems remains a fundamental yet incompletely understood problem, with electronic stopping power $\mathcal{S}_\text{e}$ as a relevant observable for electronic friction.…
Heusler alloys containing Co and Mn are amongst the most heavily studied half-metallic ferromagnets for future applications in spintronics. Using state-of-the-art electronic structure calculations, we investigate the effect of doping and…
Recent studies have utilized AC fields and electrochemical reactions in multicomponent electrolyte solutions to control colloidal assembly. However, theoretical investigations have thus far been limited to binary electrolytes and have…
The extreme miniaturization in modern technology calls for deeper insights into the non-conventional, fluctuation dominated mechanics of materials at micro- to nano-scales. Both experiments and simulations show that sub-micron…
Three-dimensional (3D) simulations of electron beams propagating in high energy density (HED) plasmas using the quasi-static Particle-in-Cell (PIC) code QuickPIC demonstrate a significant increase in stopping power when beam electrons…
For many years the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA) has been widely used to describe the electronic structure of disordered systems based upon a first-principles description of the crystal potential.…
Simulations and diagnostics of high-energy-density plasmas and warm dense matter rely on models of material response properties, both static and dynamic (frequency-dependent). Here, we systematically investigate variations in dynamic…