Related papers: Can experiment determine the stacking fault energy…
The coherence of quantum dot qubits fabricated in semiconductors is often limited by charge noise from defects in gate dielectrics, which are material- and process-dependent. Characterizing these defects is an important step towards…
Stress corrosion cracking (SCC) is a form of failure in metals that is present mostly in systems where humidity contact and mechanical load play a key role. Therefore, prediction of the combined effect is desired. There are models based on…
Dimension reduction procedure is the recipe to represent defects in two dimensional dislocation dynamics according to the changes in the geometrical properties of the defects triggered by different conditions such as radiation, high…
Compression-induced buckling instability of metal thin films on a compliant base result in surface wrinkles. A stiff thin film, perfectly bonded to an infinitely deep pre-stretched dielectric elastomer (DE) substrate, is considered. Linear…
Exchange couplings are fundamental to our understanding of many physical phenomena in condensed matter physics and material science. Model systems provide a controlled environment to investigate such phenomena, effectively. In this study,…
Iron is one of the archetypical ferromagnets to study the critical fluctuations at a continuous phase transition thus serving as a model system for the application of scaling theory. We report a comprehensive study of the critical dynamics…
We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…
Dilaton effective field theory (dEFT) can be employed to analyze lattice data in gauge theories that lie in close proximity of the lower edge of the conformal window. Under special conditions, we show that it can be used as a diagnostic…
Scanning tunneling microscopy (STM) and spectroscopy (STS) in combination with density functional theory (DFT) calculations are employed to study the surface and subsurface properties of the metastable phase of the phase change material…
We present a comprehensive re-evaluation of the $ft$ values in superallowed nuclear $\beta$ decays crucial for the precise determination of $V_{ud}$ and low-energy tests of the electroweak Standard Model. It consists of the first, fully…
Accurate thermodynamic stability predictions enable data-driven computational materials design. Standard density functional theory (DFT) approximations have limited accuracy with average errors of a few hundred meV/atom for ionic materials…
A class of Fe-Mn-Si-based alloys exhibits a reversible martensitic transformation between the $\gamma$ phase with a face-centered cubic~(fcc) structure and an $\epsilon$ phase with a hexagonal close-packed (hcp) structure. During the…
In this paper, we determine deuteron's static properties, low energy scattering parameters, total cross-section and form factors from inverse S-wave potentials constructed using Morse function. The scattering phase shifts (SPS) at different…
Clay minerals are ubiquitous in nature, and the manner in which they interact with their surroundings has important industrial and environmental implications. Consequently, a molecular-level understanding of the adsorption of molecules on…
The intrinsic stacking-fault energies and free energies for Ag, Cu, and Ni are derived from molecular-dynamics simulations using the empirical tight-binding potentials of Cleri and Rosato [Phys. Rev. B 48, 22 (1993)]. While the results show…
In recent years, nanostructures with hexagonal polytypes of gold have been synthesised, opening new possibilities in nanoscience and technology. As bulk gold crystallizes in the \textit{fcc} phase, surface effects can play an important role…
In this work we use stacking analysis in \emph{Herschel} PACS to study the accuracy of several dust-correction factors typically employed to estimate total star-formation rate (SFR) of high-redshift star-forming (SF) galaxies. We also…
Approximate functionals used in practical density functional theory (DFT) deviate from the piecewise linear behavior of the exact functional for fractional charges. This deviation causes excess charge delocalization, which leads to…
We employ dynamical mean-field theory (DMFT) combined with density functional theory (DFT) and the non-equilibrium Green's function technique to investigate the steady-state transport properties of an Fe/MgO/Fe magnetic tunnel junction…