Related papers: Interface characteristics in an {\alpha}+{\beta} t…
We study AB$_n$ miktoarm star block copolymers in the strong segregation limit, focussing on the role that the AB interface plays in determining the phase behavior. We develop an extension of the kinked-path approach which allows us to…
The structure and dynamical properties of the Fe$_3$Si/GaAs(001) interface are investigated by density functional theory and nuclear inelastic scattering measurements. The stability of four different atomic configurations of the…
Grain boundaries (GBs) in oxide perovskites significantly influence their functional properties. This study examines the atomic-scale structure and composition of a faceted asymmetric grain boundary in strontium titanate (SrTiO$_3$) using…
As devices are reduced in size, interfaces start to dominate electrical transport making it essential to be able to describe reliably how they transmit and reflect electrons. For a number of nearly perfectly lattice-matched materials, we…
The evolution of superconducting quantum processors is driven by the need to reduce errors and scale for fault-tolerant computation. Reducing physical qubit error rates requires further advances in the microscopic modeling and control of…
The phase stability and transformation between hexagonal close-packed (hcp) {\alpha}-phase and body-centered cubic (bcc) \b{eta}-phase in titanium (Ti) alloys are critical to their mechanical properties and manufacturing processes for…
In this progress report we present a new approach to the ab-initio guided bottom up design of beta-Ti alloys for biomedical applications using a quantum mechanical simulation method in conjunction with experiments. Parameter-free density…
We employ density-functional-theory calculations to analyze the interactions between oxygen interstitial atoms and <a>-type screw dislocations (<a> = a<11-20>/3 ) in alpha-titanium, based on investigations of generalized stacking fault…
LaAlO3 and SrTiO3 are insulating, nonmagnetic oxides, yet the interface between them exhibits a two-dimensional electron system with high electron mobility,1 superconductivity at low temperatures,2-6 and electric-field-tuned metal-insulator…
Prelithiation as a facile and effective method to compensate the lithium inventory loss in the initial cycle has progressed considerably both on anode and cathode sides. However, much less research has been devoted to the prelithiation…
The cesium 6S_1/2 scalar dipole polarizability alpha_0 has been determined from the time-of-flight of laser cooled and launched cesium atoms traveling through an electric field. We find alpha_0 = 6.611+-0.009 x 10^-39 C m^2/V= 59.42+-0.08 x…
The two-dimensional electron gas (2DEG) at the non-isostructural interface between spinel gamma-Al2O3 and perovskite SrTiO3 is featured by a record electron mobility among complex oxide interfaces in addition to a high carrier density up to…
In this work we revisit vast amount of existing data on physical properties of Ti-Zr-Nb-(Cu,Ni,Co) glassy alloys over a broad range of concentrations (from the high entropy range to that of conventional Cu-, Ni- or Co-rich alloys). By using…
The structural and electronic properties of the clathrate compounds Ba$_{8}$Al$_{x}$Si$_{46-x}$ and Sr$_{8}$Al$_{x}$Si$_{46-x}$ are studied from first principles, considering an Al content $x$ between 6 and 16. Due to the large number of…
At interfaces between complex oxides it is possible to generate electronic systems with unusual electronic properties, which are not present in the isolated oxides. One important example is the appearance of superconductivity at the…
Grain boundaries facet due to anisotropic grain boundary energies: While the faceted boundary has a larger area than the corresponding straight boundary, a significantly lower energy of the facets compared to a straight segment can drive…
We study the decay of interface induced structural and electronic relaxation effects in epitaxial LaAlO3/SrTiO3 heterostructures. The results are based on first-principles band structure calculations for a multilayer configuration with an…
{\beta} decay of neutron-rich isotopes 43,45 S,studied at the National Superconducting Cyclotron Laboratory is reported here. {\beta} delayed {\gamma} transitions were detected by an array of 16 clover detectors surrounding the Beta…
The authors report on electron transport studies on superconductor-semiconductor hybrid structures of indium and n-type lead telluride, either in the form of quantum wells or bulk crystals. In-PbTe contacts form by spontaneous alloying,…
We investigate the adsorption of a Ni monolayer on the $\beta$-SiC(001) surface by means of highly precise first-principles all-electron FLAPW calculations. Total energy calculations for the Si- and C-terminated surfaces reveal high Ni-SiC…