Related papers: First-principles study of hydrogen dynamics in mon…
We study the transport properties of a system of active particles moving at constant speed in an heterogeneous two-dimensional space. The spatial heterogeneity is modeled by a random distribution of obstacles, which the active particles…
Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…
This work presents an in-depth investigation of the properties of complexes composed of hydrogen, silicon or oxygen with carbon, which are major unintentional impurities in undoped GaN. This manuscript is a complement to our previous work…
MOSFETs based on wide band-gap semiconductors are suitable for operations at high temperature, at which additional atomic-scale processes that are benign at lower temperatures can get activated which results in device degradation. Recently…
We calculated the optical excitation and thermal ionization energies of oxygen vacancies in m-HfO$_2$ using atomic basis sets, a non-local density functional and periodic supercell. The thermal ionization energies of negatively charged…
In our continuing attempts to understand theoretically various surface properties such as corrosion and potential catalytic activity of actinide surfaces in the presence of environmental gases, we report here the first ab initio study of…
Intermetallic compounds such as {A$_{2}$B$_{7}$} alloys are promising candidates for mobile hydrogen storage applications due to their high and reversible hydrogen absorption capacity. We compute the absorption isotherm of…
Charge trapping and formation of polarons is a pervasive phenomenon in transition metal oxide compounds, in particular at the surface, affecting fundamental physical properties and functionalities of the hosting materials. Here we…
This article is devoted to investigation of cation self-diffusion mechanisms, taking place in UO2, UO2+x, and UO2-x crystals simulated under periodic (PBC) and isolated (IBC) boundary conditions using the method of molecular dynamics in the…
In the last decades a large effort has been devoted to the study of water confined in hydrophobic geometries at the nanoscale (tubes, slit pores), because of the multiple technological applications of such systems, ranging from drugs…
First principles density functional calculations are used to study the early oxidation stages of the Mg(0001) surface for oxygen coverages 1/16 <= Theta <= 3 monolayers. It is found that at very low coverages O is incorporated below the…
In a recent Letter Scanlon and Watson reported their first principles results on hydrogen in Cu2O. Their main conclusions are: (1) an interstitial H in Cu2O prefers to occupy the tetrahedral site, which is coordinated with four Cu cations,…
The absorption of stellar radiation observed by the HD209458b in resonant lines of OI and CII has not yet been satisfactorily modeled. In our previous 2D simulations we have shown that the hydrogen-dominated upper atmosphere of HD209458b,…
The interactions between water and hydroxyl species on Pt(111) surfaces have been intensely investigated due to their importance to fuel cell electrocatalysis. Here we present a room temperature molecular dynamics study of their structure…
The interaction of water with oxide surfaces is of great interest for both fundamental science and applications. We present a combined theoretical [density functional theory (DFT)] and experimental [Scanning Tunneling Microscopy (STM),…
Clean oxide surfaces are generally hydrophilic. Water molecules anchor at undercoordinated surface metal atoms that act as Lewis-acid sites, and they are stabilized by H bonds to undercoordinated surface oxygens. The large unit cell of…
We study the physical conditions of the circum-galactic medium (CGM) around z=0.25 galaxies as traced by HI and metal line absorption, using cosmological hydrodynamic simulations that include galactic outflows. Using lines of sight targeted…
Equilibration dynamics of hot oxygen atoms following O2 dissociation on Pd(100) and Pd(111) surfaces are investigated by molecular dynamics simulations based on a scalable neural network potential enabling first-principles description of O2…
The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the…
We investigate the effect of oxygen vacancies and hydrogen dopants at the surface and inside slabs of LaAlO3, SrTiO3, and LaAlO3/SrTiO3 heterostructures on the electronic properties by means of electronic structure calculations as based on…