Related papers: Effect of chemical disorder on the electronic stop…
Compositional effects in NaK alloy clusters have been studied using bond order length strength notation and density functional theory calculations. The results reveal binding energy shifts of the NaK alloy clusters under different elemental…
Electronic Raman scattering measures a polarization-dependent scattering intensity which can provide information about the location of nodes in the energy gap of an unconventional superconductor as well as its overall symmetry. In this…
Applying the approximate DFT-1/2 quasiparticle scheme, band structure unfolding, and generalized quasichemical approximation to describe chemical and structural disorder, we investigate the electronic structure of Bi$_{1-x}$Sb$_x$ alloys…
Recent experimental advances highlight electron charge qubits floating above solid neon as an emerging promising platform for quantum computing, but the physical origin of single-electron lateral trapping is still not fully understood.…
We study the effect of electron doping on the bonding character and stability of two-dimensional (2D) structures of elemental boron, called borophene, which is known to form many stable allotropes. Our {\em ab initio} calculations for the…
A novel feature of electron transport is explored through a thin film of varying impurity density with the distance from its surface. The film, attached to two metallic electrodes, is described by simple tight-binding model and its coupling…
Novel materials with large electro-optic (EO) coefficients are essential for developing ultra-compact broadband modulators and enabling effective quantum transduction. Compared to lithium niobate, the most widely used nonlinear optical…
Using special quasirandom structures (SQS's), we perform first-principles calculations studying the metastable bcc NiCu and FeCu alloys which occur in Fe-Cu-Ni alloy steels as precipitated second phase. The mixing enthalpies, density of…
The electronic structure of nanocrystalline (nc-) TiC/amorphous C nanocomposites has been investigated by soft x-ray absorption and emission spectroscopy. The measured spectra at the Ti 2p and C 1s thresholds of the nanocomposites are…
The stopping power of protons and deuterons in low energy collisions with helium gas targets is investigated with the numerical solution of the time-dependent Schr\"odinger coupled-channels equations using molecular orbital wavefunctions.…
Several new aspects of the subtle interplay between electronic correlations and disorder are reviewed. First, the dynamical mean-field theory (DMFT)together with the geometrically averaged ("typical") local density of states is employed to…
Ab initio density functional theory (DFT) and DFT plus coherent potential approximation (DFT+CPA) are employed to reveal, respectively, the effect of in-plane strain and site-diagonal disorder on the electronic structure of cubic boron…
The electronic stopping power of H and He moving through gold is obtained to high accuracy using time-evolving density-functional theory, thereby bringing usual first-principles accuracies into this kind of strongly coupled, continuum…
Magnetic antiperovskites, holding chiral noncollinear antiferromagnetic ordering, have shown remarkable properties that cover from negative thermal expansion to anomalous Hall effect. Nevertheless, details on the electronic structure…
We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…
After making a cold weld by pressing two clean metal surfaces together, upon gradually separating the two pieces a metallic nanowire is formed, which progressively thins down to a single atom before contact is lost. In previous experiments…
Spintronics is the fast growing field that will play a key role in optimizing power consumption, memory, and processing capabilities of nanoelectronic devices. Heusler alloys are potential candidates for application in spintronics due to…
Complex, concentrated, multi-component alloys have been shown to display outstanding thermo-mechanical properties, that have been typically attributed to sluggish diffusion, entropic, and lattice distortion effects. Here, we investigate two…
Hydrogen (H) content modifies the creep response of Fe-based alloys by altering thermodynamics of point-defects; here we identify the electronic-structure mechanism underlying this effect. Using spin-polarized first-principles calculations…
Predicting the mechanical failure of parts in service requires understanding their deformation behavior, and associated dynamic microstructural evolution up to the near-atomic scale. Solutes are known to interact with defects generated by…