相关论文: First-principles study of hydrogen dynamics in mon…

In this work we study the electronic structure and magnetism of a TiO2 film grown on another non-magnetic oxide such as a LaAlO3 (001) substrate, concentrating on the role played by structural relaxation and oxygen vacancies. Using Density…

Gas hydrates are systems of prime importance. In particular, hydrogen hydrates are potential materials of icy satellites and comets, and may be used for hydrogen storage. We explore the H2O-H2 system at pressures in the range 0-100 GPa with…

We performed molecular dynamics simulations of coalescence of two vacancies in a tungsten (W) crystal to elucidate the effect of temperature and hydrogen atoms. Simulations were performed for two types of vacancy structures, $\mathrm{V}_9 +…

Recent ultraviolet and X-ray observations of intergalactic OVI and OVII absorption systems along lines of sight to bright quasars have opened a new window onto the ``warm-hot intergalactic medium'' (WHIM). These systems appear to provide a…

The recent discovery of superconductivity in La3Ni2O7-{\delta} under high pressure with a transition temperature around 80 K has sparked extensive experimental and theoretical efforts. Several key questions regarding the pairing mechanism…

The efficiency of silicon solar cells gradually decreases in various environments, with humidity being a key factor contributing to this decline through moisture-induced degradation (MID) involving multiple mechanisms including encapsulant…

The importance of co-adsorption for applications of porous materials in gas separation has motivated fundamental studies, which have initially focused on the comparison of the binding energies of different gas molecules in the pores (i.e.…

While the small sticking coefficient for molecular hydrogen on the Si(001) surface apparently requires a large energy barrier of adsorption, no such barrier is observed in desorption experiments. We have calculated the potential-energy…

$\textit{Ab initio}$ calculations were employed to investigate the effect of oxygen concentration dependent Ti vacancies formation on the core electron binding energy shifts in cubic titanium oxynitride (Ti$_{1-\delta}$O$_x$N$_{1-x}$). It…

Oxygen vacancies (VO), a common type of point defects in metal oxides materials, play important roles on the physical and chemical properties. To obtain stoichiometric oxide crystal, the pre-existing VO is always removed via careful…

Early results from the Herschel Space Observatory revealed the water cation H2O+ to be an abundant ingredient of the interstellar medium. Here we present new observations of the H2O and H2O+ lines at 1113.3 and 1115.2 GHz using the Herschel…

In the absence of advection, confined diffusion characterizes transport in many natural and artificial devices, such as ionic channels, zeolites, and nanopores. While extensive theoretical and numerical studies on this subject have produced…

Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a…

The presence of titanium oxide (TiO) and vanadium oxide (VO) gas phase species is searched for in the atmosphere of the hot Jupiter HD209458b. We compared a model for the planets transmitted spectrum to multi-wavelength eclipse-depth…

We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…

The temperature dependence of the real and imaginary parts of magnetic susceptibility of YBa2Cu3O7-{\delta} superconducting thin films were researched at the electron irradiation with the energy of 2{\cdot}10<4> eV in the magnetic field of…

TiO2 is a technologically important material. In particular, its anatase polymorph plays a major role in photocatalysis, which can also accommodate charged and neutral vacancies. There is, however, scant theoretical work on the vacancy…

The optoelectronic properties induced by oxygen vacancy defects in MgO(111) monolayers have been studied using hybrid level of DFT method. HSE calculations shows significant reduction in electronic band gap of MgO monolayer as a result of…

We have studied diffusion pathways of a silyl radical adsorbed on the hydrogenated Si (100)-(2x1) surface by density-functional theory. The process is of interest for the growth of crystalline silicon by plasma-enhanced chemical vapor…

Cu$_2$O has appealing properties as an electrode for photo-electrochemical water splitting, yet its practical performance is severely limited by inefficient charge extraction at the interface. Using hybrid DFT calculations, we investigate…