Related papers: Tin+1Cn MXene with fully saturated and thermally s…
Titanium MXenes are two-dimensional inorganic structures composed of titanium and carbon or nitrogen elements, with distinctive electronic, thermal and mechanical properties. Despite the extensive experimental investigation, there is a…
The non-centrosymmetric semiconductors BiTeX (X = Cl, Br, I) show large Rashba-type spin-orbit splittings in their electronic structure making them candidate materials for spin-based electronics. However, BiTeI(0001) single crystal surfaces…
Topological excitonic insulators combine topological edge states and spontaneous exciton condensation, with dual functionality of topological insulators and excitonic insulators. Yet, they are very rare and little is known about their…
Topological superconductors (TSCs) are unconventional superconductors with bulk superconducting gap and in-gap Majorana states on the boundary that may be used as topological qubits for quantum computation. Despite their importance in both…
Structural changes in Ti1-xAlxN coated tool inserts used for turning in 316L stainless steel were investigated by XANES, EXAFS, EDS, and STEM. For coarse-grained fcc-structured Ti1-xAlxN coatings, with 0 \leq x \leq 0.62, the XANES spectrum…
We compute from first principles the electronic, vibrational, and transport properties of four known MXenes compound : Ti3C2, Ti3C2F2, Ti3C2(OH)2, and Ti2CF2. We study the effect of different surface terminations and monosheet thickness on…
Turbulence plays a key role for forming the complex geometry of the large-scale current sheet (CS) and fast energy release in a solar eruption. In this paper, we present full 3D high-resolution simulations for the process of a moderate…
Disorder, though naturally present in experimental samples and strongly influencing a wide range of material phenomena, remains underexplored in first-principles studies due to the computational cost of sampling the large supercell and…
While lean Mg-Zn-Ca alloys are promising materials for temporary implants, questions remain on the impact of Zn and Ca. In this context, the precipitation in Mg-1.5Zn-0.25Ca (ZX20, in wt.%) was investigated upon linear heating from about…
Controlled fabrication of nanopores in atomically thin two-dimensional material offers the means to create robust membranes needed for ion transport, nanofiltration, and DNA sensing. Techniques for creating nanopores have relied upon either…
The superconducting Transition-Edge Sensor (TES) is a critical technology for next-generation X-ray spectrometers, known for its exceptional energy resolution. In the last decade, TESs based on AlMn alloy films have been extensively used in…
The compressive and post-buckling behavior of Ti2C and Ti2CO2 MXene nanosheets is studied using large-scale reactive molecular dynamics simulations. Nanosheets are subjected to uniaxial, biaxial, and shear loads to investigate their…
Structural investigation on $Co_{3-x}Mn_xTeO_6$; ($0 \lt x \le 2$) solid solutions as a function of Mn concentration using Synchrotron X-ray diffraction (SXRD) and XANES measurements are presented. Phase diagram obtained from Rietveld…
The dynamic and static properties of a supercooled (non-entangled) polymer melt are investigated via molecular dynamics (MD) simulations. The system is confined between two completely smooth and purely repulsive walls. The wall-to-wall…
Two-dimensional (2D) transition metal dichalcogenides MX2 (M = Mo, W, X = S, Se, Te) attracts enormous research interests in recent years. Its 2H phase possesses an indirect to direct bandgap transition in 2D limit, and thus shows great…
The structural and magnetic properties of Mn5Ge3Cx films prepared at elevated substrate temperatures TS are investigated. In particular, films with x >= 0.5 and TS = 680 K exhibit a strongly enhanced Curie temperature TC = 440 K compared to…
We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…
Using density-functional theory we assess the stability of bulk and surface oxides of the late 4d transition metals in a ``constrained equilibrium'' with a gas phase formed of O2 and CO. While the stability range of the most stable bulk…
Bottom-up assembly of two-dimensional (2D) materials into macroscale morphologies with emergent properties requires control of the material surroundings, so that energetically favorable conditions direct the assembly process. MXenes, a…
We report observations of the cyanide anion, CN, in the disk around TW~Hya covering the $N=1-0$, $N=2-1$ and $N=3-2$ transitions. Using line stacking techniques, 24 hyperfine transitions are detected out of the 30 within the observed…