Related papers: Work function and surface stability of tungsten-ba…
We investigate the work function (WF) variation of different Au crystallographic surface orientations with carbon atom adsorption. Ab-initio calculations within density-functional theory are performed on carbon deposited (100), (110), and…
The Fe-O system is fundamental to understanding the composition and properties of the Earth's core. Recent studies have suggested the possible existence of stable, iron-rich FenO compounds at around 215 GPa. Here, we performed…
First-principles calculations were performed to investigate the electronic structure and the Fermi surface of the newly discovered low-temperature superconductor: fluorine-doped WO3. We find that F doping provides the transition of the…
The exploration of superconductivity in low-dimensional materials has attracted intensive attention for decades. Based on first-principles electronic structure calculations, we have systematically investigated the electronic and…
The work functions of (001) and (00 -1) surfaces of {\alpha}-Fe_{2}O_{3} are investigated with density functional theory and symmetry slab model. These two surfaces are found to be almost nonpolarized and their work functions are 6.10 eV…
Molybdenum (Mo) due to its optimal structural, physical, and acoustic properties find application as electrode material in aluminum scandium nitride (AlScN) and aluminum nitride (AlN) based bulk acoustic wave (BAW) resonators. Epitaxial Mo…
This work reports back-end-of-line (BEOL) compatible, thin-film transistors (TFTs) with sub-10 nm tungsten-doped tin oxide (TWO) channels deposited by atomic layer deposition (ALD) at 150 $^\circ$C. TFTs with undoped SnO$_{\mathrm{x}}$,…
SrTiO$_3$ (STO) is the substrate of choice to grow oxide thin-films and oxide heterojunctions, which can form quasi-two-dimensional electronic phases that exhibit a wealth of phenomena, and, thus, a workhorse in the emerging field of…
Iron(II) monoxide (FeO) is thermodynamically stable in the halite (w\"ustite) structure only at elevated temperatures in a typically non-stoichiometric, Fe-deficient, Fe$_{1-z}$O form that tends to phase separate and/or transform into…
Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…
Ferroelectric glass-ceramics are promising composite materials with dual properties, of high dielectric permittivity and high dielectric breakdown strength. In this context, new phosphate glass-ceramics 2BaO-0.5Na2O 2.5[(1-x)Nb2O5…
Plateaus in water adsorption isotherms on hydroxylated BeO surfaces suggest significant differences between the hydroxylated (100) and (001) surface structures and reactivities. Density functional theory structures and energies clarify…
Radiative thermal engineering with subwavelength metallic bodies is a key element for heat and energy management applications, communication and sensing. Here, we numerically and experimentally demonstrate metallic thermal emitters with…
The Fe-Si-O ternary system, central to modeling the interiors of terrestrial planets, remains poorly constrained at Terapascal (TPa) pressures characteristic of super-Earth mantles. Using a combination of crystal-structure prediction and ab…
We report a strong thickness dependence of the complex frequency-dependent optical dielectric function in epitaxial CaMnO3(001) thin films on SrTiO3(001), LaAlO3(001), and SrLaAlO4(001) substrates. A doubling of the peak value of the…
The crystal structure of boron is unique among chemical elements, highly complex, and imperfectly known. Experimentalists report the beta-rhombohedral (black) form is stable over all temperatures from absolute zero to melting. However,…
We performed high-pressure transport measurements on high-quality single crystals of KOs2O6, a beta-pyrochlore superconductor. While the resistivity at high temperatures might approach saturation, there is no sign of saturation at low…
In this work, using theoretical calculations within the framework of the density functional theory, taking into account the dispersive VDW interaction, the processes of adsorption and interaction of a water molecule with a TiO2 surface in…
The interaction of tungsten hexacarbonyl W(CO)$_6$ precursor molecules with SiO$_2$ substrates is investigated by means of density functional theory calculations with and without inclusion of long range van der Waals interactions. We…
The surface structural phases of Ca(2-x)Sr(x)RuO(4) are investigated using quantitative Low Energy Electron Diffraction. The broken symmetry at the surface enhances the structural instability against the RuO6 rotational distortion while…