Related papers: The Tin Pest Problem as a Test of Density Function…
Boosted by the relentless increase of available computational resources, high-throughput calculations based on first principles methods have become a powerful tool to screen a huge range of materials. The backbone of these studies are…
Understanding the profile of a qubit's wavefunction is key to its quantum applications. Unlike conducting systems, where a scanning tunneling microscope can be used to probe the electron distribution, there is no direct method for…
With decreasing density $n_s$ the thermopower $S$ of a low-disorder 2D electron system in silicon is found to exhibit a sharp increase by more than an order of magnitude, tending to a divergence at a finite, disorder-independent density…
A series of density functional theory (DFT) simulations was performed to investigate the approach, contact, and subsequent separation of two atomically flat surfaces consisting of different materials. Aluminum (Al) and titanium nitride…
We investigate the pressure-temperature ($p$-$T$) phase diagram of elemental lithium (Li) up to multiterapascal (TPa) pressures using ab-initio random structure search (AIRSS) and density functional theory (DFT). At zero temperature, beyond…
Improvement of tool reliability and uptime is a current focus in development of extreme ultraviolet lithography. The lifetime of collection mirrors for extreme ultraviolet light in tin-based plasma light sources is limited considerably by…
Accurate predictions of material properties within the chemical space of transition metal fluorides (TMFs), using density functional theory (DFT) is important for advancing several technological applications. The state-of-the-art semi-local…
A practical method for finding free energy barriers for transitions in high-dimensional classical and quantum systems is presented and used to calculate the dissociative sticking probability of H2 on a metal surface within transition state…
A semimetal-insulator transition in the Hubbard model on the honeycomb lattice is studied by using the dynamical mean field theory. Electrons in the honeycomb lattice resemble the Dirac electron liquid and for weak interactions the system…
The present work deals with the microstructure and texture evolutions of a TWIP high entropy alloy at various temperatures. Toward this end, the tensile tests were conducted at temperatures ranging from 298 to 873 K under the strain rate of…
The electronic structure and thermodynamical properties of uranium trihydrides ($\alpha$-UH$_{3}$ and $\beta$-UH$_{3}$) have been studied using first-principles density functional theory. We find that inclusion of strong electronic…
The finite temperature behavior of small Silicon (Si$_{10}$, Si$_{15}$, and Si$_{20}$) and Tin (Sn$_{10}$ and Sn$_{20}$) clusters is studied using isokinetic Born-Oppenheimer molecular dynamics. The lowest equilibrium structures of all the…
Silicon wafer and multilayer-coated mirror samples were exposed to impact of drops of molten tin to examine the adhesion behavior and cleaning possibilities. The sticking of tin droplets to horizontal substrates was examined for different…
In this work we present an experimental study of structure and phase stability in ternary Cu-Sn-In alloys around 55 at.% Cu in the temperature range 100^{\circ}C < T < 550^{\circ}C. We have followed in real-time the sequence of phase…
We perform a three-dimensional, finite temperature Skyrme-Hartree-Fock study of inhomogeneous nuclear matter to determine the critical density and temperature for the phase transition between the pasta phase and homogeneous matter and its…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
We report on switching among three charge-density-wave phases - commensurate, nearly commensurate, incommensurate - and the high-temperature normal metallic phase in thin-film 1T-TaS2 devices induced by application of an in-plane electric…
Hyperdoping Si with chalcogens is a topic of great interest due to the strong sub-bandgap absorption exhibited by the resulting material, which can be exploited to develop broadband room-temperature infrared photodetectors using fully…
We perform a Wang-Landau Monte Carlo simulation of a Cu0.5Zn0.5 order-disorder transition using 250 atoms and pairwise atom swaps inside a 5 x 5 x 5 BCC supercell. Each time step uses energies calculated from density functional theory (DFT)…
We study the superconducting transition temperature and the electronic properties of the metallic phase of $\kappa$-type (BEDT-TTF)$_2$X which shows unconventional properties in experiments, on the basis of the third order perturbation…