相关论文: Interrelation of work function and surface stabili…
The thermodynamical stability of ${\rm Al(BH_4)_3}$ has been investigated using first-principles calculations based on density functional theory. The heats of formation are obtained to be -132 and $-131 {\rm kJ/mol}$ without the zero-point…
Using a custom-built scanning system, we generated maps of birefringence on reflection at $\lambda=1064$~nm from single-crystal GaAs/Al$_{0.92}$Ga$_{0.08}$As Bragg reflectors (henceforth ``AlGaAs coatings''). Ten coatings were bonded to…
The magnetic properties of BaFe$_{2}$As$_{2}$(001) surface have been studied by using first-principles electronic structure calculations. We find that for As-terminated surface the magnetic ground state of the top-layer FeAs is in the…
The possibility of modifying the work function of electrodes is important for optimizing the energy barriers for charge-injection (extraction) at the interface to an organic material. In this study, we perform density-functional-theory…
Note that the well-posedness of a proper lower semicontinuous function $f$ can be equivalently described using an admissible function. In the case when the objective function $f$ undergos the tilt perturbations in the sense of Poliquin and…
We analyze the electrostatic stability of insulating surfaces in the framework of the bulk modern theory of polarization. We show that heuristic arguments based on a fully ionic limit find formal justification at the microscopic level, even…
We investigate the question of stability of a solid thin film which experiences external interactions such as van der Waals forces from a contacting surface or forces from an external electric field. Both perfectly elastic and viscoelastic…
Tight-binding calculations predict that the AA-stacked graphene bilayer has one electron and one hole conducting bands, and that the Fermi surfaces of these bands coincide. We demonstrate that as a result of this degeneracy, the bilayer…
A scalar field theory with a $\chi^\dag\chi\phi$ interaction is known to be unstable. Yet it has been used frequently without any sign of instability in standard text book examples and research articles. In order to reconcile these…
Linearized augmented plane wave (LAPW) calculations are performed for periodic (001) and (111) slabs of BaTiO$_3$ to understand the effects of surfaces on ferroelectric BaTiO$_3$. The (111) slab is found to be much less stable than the…
In the present paper, the stability of Coalescence Hidden variable Fractal Interpolation Surfaces(CHFIS) is established. The estimates on error in approximation of the data generating function by CHFIS are found when there is a perturbation…
The dynamics of a rational surface map $f : X \dashrightarrow X$ are easier to analyse when $f$ is `algebraically stable'. Here we investigate when and how this condition can be achieved by conjugating $f$ with a birational change of…
The surface stress and the contact potential differences of elastically deformed faces of Al, Cu, Au, Ni, and Ti crystals are calculated within the modified stabilized jellium model using the self-consistent Kohn-Sham method. The obtained…
First-principles calculations of work function tuning induced by different chemical terminations on Si(100) surface are presented and discussed. We find that the presence of halogen atoms (I, Br, Cl, and F) leads to an increase of the work…
Layered black arsenic (b-As) has recently emerged as a new anisotropic two-dimensional (2D) semiconducting material with applications in electronic devices. Understanding factors affecting the ambient stability of this material remains…
For abelian surfaces of Picard rank 1, we perform explicit computations of the cohomological rank functions of the ideal sheaf of one point, and in particular of the basepoint-freeness threshold. Our main tool is the relation between…
We test application of the maximum entropy method to decompose the states contributing to the unstable $\sigma$ correlation function through the spectral function in the four dimensional O(4) $\phi^4$ theory. Reliable results are obtained…
For an anisotropic euclidean $\phi^4$-theory with two interactions $[u (\sum_{i=1^M {\phi}_i^2)^2+v \sum_{i=1}^M \phi_i^4]$ the $\beta$-functions are calculated from five-loop perturbation expansions in $d=4-\varepsilon$ dimensions, using…
We determine the work functions of the iron arsenic compounds $A$Fe$_2$As$_2$ ($A=\mathrm{Ca, Ba, Cs}$) using photoemission spectroscopy to be 2.7 eV for CaFe$_2$As$_2$, 1.8 eV for BaFe$_2$As$_2$, and 1.3 eV for CsFe$_2$As$_2$. The work…
Momentum resolved photoemission spectroscopy indicates the instability of the Dirac surface state upon deposition of gold on the (0001) surface of the topological insulator Bi$_2$Se$_3$. Based on the structure model derived from extended…