相关论文: First-principles study of Ti-doped sodium alanate …
Topological insulators (TIs) are novel materials that manifest spin-polarized Dirac states on their surfaces or at interfaces made with conventional matter. We have measured the electron kinetics of bulk doped TI Bi$_2$Se$_3$ with angle…
We carried out a comprehensive crystal structure characterization of Ti-doped lithium ruthenate (Li$_2$Ti$_x$Ru$_{1-x}$O$_3$), to investigate the effect of Ti-doping on the structural phase transition. Experimental tools sensitive to the…
We present systematic results, based on density functional calculations, for the structure and energetics of $^3$He and $^4$He nanodroplets doped with alkaline earth atoms. We predict that alkaline earth atoms from Mg to Ba go to the center…
The efforts in the optimization of the physical and chemical properties related to the photocatalytic efficiency of TiO2 nanoparticles relies mainly on defect engineering strategies, been the structural and the doping the most common ones.…
Surface doping of ZnO allows for tailoring the surface chemistry of the material while preserving the superb electronic structure of the bulk. Apart from obvious changes in adsorption energies and activation energies for catalysis, surface…
Tailoring and improving material properties by alloying is a long-known and used concept. Recent research has demonstrated the potential of ab initio calculations in understanding the material properties at the nanoscale. Here we present a…
The oxidation of {\alpha}-Ti(0001) surface was studied using density functional theory. In order to enhance the oxidation resistance, we substituted Ti atoms with Si atoms in Ti(0001) surface. We observe that Si prefers to segregate at the…
Building on our earlier study, we examine the kinetic barriers to decomposition of alane, AlH$_3$, on the Si(001) surface, using the nudged elastic band (NEB) approach within DFT. We find that the initial decomposition to AlH with two H…
Ab initio calculations within the density-functional theory formalism are performed to investigate the ground state, electric charge doping, and electronic properties of titanium and titanium dioxide monolayers adsorbed on a graphene…
Hydroxyapatite (HA) on a magnesium (Mg) surface is studied using density functional theory, to help understand the effect of HA coating and alloying in the surfaces of Mg-based biodegradable implants. We determine the adsorption energies…
First-principles density functional theory studies have been carried out for native defects and transition-metal (Ti and Ni) impurities in lithium alanate (LiAlH$_{4}$), a potential material for hydrogen storage. On the basis of our…
We have studied the structure of $^4$He droplets doped with magnesium atoms using density functional theory. We have found that the solvation properties of this system strongly depend on the size of the $^4$He droplet. For small drops, Mg…
A detailed reexamination of the (110) surface structure of rutile TiO2 has been carried out using first-principles total-energy methods. This investigation is in response to a recent high-precision LEED-IV measurement revealing certain…
We show that the HF acid etch commonly used to prepare SrTiO3(001) for heteroepitaxial growth of complex oxides results in a non-negligible level of F doping within the terminal surface layer of TiO2. Using a combination of x-ray…
Nucleation and growth of Ti$_3$Al \textalpha{}$_2$ ordered domains in \textalpha{}-Ti--Al--X alloys were characterised using a combination of transmission electron microscopy, atom probe tomography and small angle X-ray scattering. Model…
We investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a transferable machine-learning potential…
The topological crystalline insulator tin telluride is known to host superconductivity when doped with indium (Sn$_{1-x}$In$_{x}$Te), and for low indium contents ($x=0.04$) it is known that the topological surface states are preserved. Here…
The crystal structure of MoS$_2$ with strong covalent bonds in plane and weak Van der Waals interactions out of plane gives rise to interesting properties for applications such as solid lubrication, optoelectronics, and catalysis, which can…
This paper presents a broad theoretical and simulation study of the high temperature behavior of crystalline alkali halide surfaces typified by NaCl(100), of the liquid NaCl surface near freezing, and of the very unusual partial wetting of…
Increasing attention is being paid to $\alpha$$_2$ Ti$_3$(Al,Sn) precipitation from the $\alpha$ phase of titanium alloys owing to its effect on slip band formation, localisation and the implications for fatigue performance in jet engine…