相关论文: Development of an interatomic potential for phosph…
The particle transport of impurities in magnetically confined plasmas under some conditions does not find, neither quantitatively nor qualitatively, a satisfactory theory-based explanation. This compromise the successful realization of…
Disorder and homogeneity are two concepts that refer to spatial variation of the system potential. In condensed-matter systems disorder is typically divided into two types; those with local parameters varying from site to site (diagonal…
Ferroelectrics feature spontaneous electric dipolar order reconfigurable via electric fields. Recent theoretical studies of the collective excitations of this electric dipolar order give rise to the hope that "ferron" quasiparticles may…
As a galaxy evolves, its chemical composition changes and the abundance ratios of different elements are powerful probes of the underlying evolutionary processes. Phosphorous is an element whose evolution has remained quite elusive until…
An approximate analytical solution to the fluctuation potential problem in the modified Poisson-Boltzmann theory of electrolyte solutions in the restricted primitive model is presented. The solution is valid for all inter-ionic distances,…
The scattering of surface plasmons polaritons by a one-dimensional defect of the surface is theoretically studied, by means of both Rayleigh and modal expansions. The considered defects are either relief perturbations or variations in the…
One of the central questions about the iron pnictides concerns the extent to which their electrons are strongly correlated. Here we address this issue through the phenomenology of the charge transport and dynamics, single-electron…
Local perturbations of crystal and magnetic structure of $\gamma$-iron near carbon interstitial impurity is investigated by {\it ab initio} electronic structure calculations. It is shown that the carbon impurity creates locally a region of…
Pauling had proposed that charge is transferred from the more electronegative atom to the less electronegative one during metallic alloying. An expression has recently been derived for the energy of the unlike atom-pair bond using that…
Optical resonators are one of the most promising optical devices for manufacturing high-performance pressure sensors for photoacoustic imaging. Among these, Fabry-P\'erot (FP) based pressure sensors have been successfully used for a…
We show that the interference between scattering by impurities and by critical spin fluctuations gives rise to anisotropic transport in the Ising-nematic state of the iron pnictides. The effect is closely related to the non-Fermi liquid…
Potentials that could accurately describe the irradiation damage processes are highly desired to figure out the atomic-level response of various newly-discovered materials under irradiation environments. In this work, we introduce a…
A serious concern in the safety and economy of a pressurized water nuclear reactor is related to the accumulation of boron inside the metal oxide (mostly NiFe${}_{2}$O${}_{4}$ spinel) deposits on the upper regions of the fuel rods. Boron,…
At temperatures below the onset of vacancy migration, metals exposed to energetic ions develop dynamically fluctuating steady-state microstructures. Statistical properties of these microstructures in the asymptotic high exposure limit are…
Doping to induce suitable impurity levels is an effective strategy to achieve highly efficient photocatalytic overall water splitting (POWS). However, to predict the position of impurity levels, it is not enough to only depend on the…
This work explores a simple approximation to describe isolated impurity scattering in a strongly correlated metal. The approximation combines conventional one electron scattering theory and the Dynamic Mean Field Theory to describe strong…
Quantifying the population of nanoscale defects that are formed in metals and alloys exposed to extreme radiation environments remains a pressing challenge in materials science. These defects both fundamentally alter material properties and…
The band structure of single-layer black phosphorus and the effect of strain are predicted using density functional theory and tight-binding models. Having determined the localized orbital composition of the individual bands from…
While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic structural information. Machine learning interatomic…
This chapter illustrates the use of defect physics as a conceptual and theoretical framework for understanding and designing battery materials. It starts with a methodology for first-principles studies of defects in complex transition-metal…