Related papers: Effect of chemical disorder on the electronic stop…
We present first-principles theoretical calculations for the electronic stopping power (SP) of both protons and anti-protons in LiF. Our results show the presence of the Barkas effect: a higher stopping for positively charged particles than…
The rate of energy transfer from ion projectiles onto the electrons of a solid target is hard to determine experimentally in the velocity regime between the adiabatic limit and the Bragg peak. First-principles simulations have lately…
The concept of quasi-particles forms the theoretical basis of our microscopic understanding of emergent phenomena associated with quantum mechanical many-body interactions. However, quasi-particle theory in disordered materials has proven…
Disorder in high entropy alloys, arising from the random distribution of multiple elements, plays a crucial role in their novel properties desirable for various advanced engineering applications. We investigate the role of compositional and…
Recently, superconductivity was discovered in the infinite layer of hole-doped nickelates NdNiO$_{2}$. Contrary to this, superconductivity in LaNiO$_{2}$ is still under debate. This indicates the crucial role played by the $f$ electrons on…
In this work, we investigate the effect of Gd and Co substitutions on the electrochemical and electronic properties of La$_{1.5}$Mg$_{0.5}$Ni$_7$ alloy. Two series of La$_{1.5-x}$Gd$_x$Mg$_{0.5}$Ni$_7$ ($x$ = 0.0, 0.25, 1.0) and…
The direction and impact parameter dependence of electronic stopping power, along with its velocity threshold behavior, is investigated in a prototypical small band gap semiconductor. We calculate the electronic stopping power of H in Ge, a…
At present, the most common type of cathode materials, NCA [Li_(1-x)Ni_(0.80)Co_(0.15)Al_(0.05)O_(2), x = 0 to 1], have a very high concentration of cobalt. Since cobalt is toxic and expensive, the existing design of cathode materials is…
We study the effects of quenched disorder on electrons in a 3D nodal-line semimetal. Disorder leads to significant renormalisations of the quasiparticle properties due to ultraviolet processes, i.e., processes of scattering in a large band…
We investigate the impact of structural disorder on electronic transport in gold nanocrystal monolayers. Arrays ranging from void-filled networks to well-ordered superlattices show clear voltage thresholds V_T due to Coulomb blockade, and…
In order to understand the anti-site disorder effect on the anisotropic magnetoresistance (AMR) effect in alloys, $\rm{Fe}_{50}Co_{50}$ alloys were studied in this work using the fully relativistic spin-polarized screened (KKR) method. The…
Disorder effects on the density of states in carbon nanotubes are analyzed by a tight binding model with Gaussian bond or site disorder. Metallic armchair and semiconducting zigzag nanotubes are investigated. In the strong disorder limit,…
The effect of substrate bias and surface gate voltage on the low temperature resistivity of a Si-MOSFET is studied for electron concentrations where the resistivity increases with increasing temperature. This technique offers two degrees of…
We present a combined study of Ni $K$-edge resonant x-ray scattering and density functional calculations to probe and distinguish electronically driven ordering and lattice distortions in nickelate heterostructures. We demonstrate that due…
Order-disorder effects on equation of state (EOS) properties of substitutional binary alloys are investigated with the cluster variation method (CVM) based on ab initio effective cluster interactions (ECI). Calculations are applied to the…
MAX phases have attracted increased attention due to their unique combination of ceramic and metallic properties. Point-defects are known to play a vital role in the structural, electronic and transport properties of alloys in general and…
The correlated electronic structure of iron, cobalt and nickel is investigated within the dynamical mean-field theory formalism, using the newly developed full-potential LMTO-based LDA+DMFT code. Detailed analysis of the calculated electron…
In this work, polycrystalline NiCrGa half Heusler alloy, which is predicted to be half-metallic ferromagnet from first principles calculations, has been synthesized by arc meting technique and its structural, magnetic as well as the…
We have performed high resolution photoemission study of substitutionally disordered alloys Cu-Pt, Cu-Pd, Cu-Ni, and Pd-Pt. The ratios between alloy spectra and pure metal spectra are found to have dips at the Fermi level when the residual…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…