Related papers: Interrelation of work function and surface stabili…
Using density-functional theory (DFT) we calculate the Gibbs free energy to determine the lowest-energy structure of a RuO_2(110) surface in thermodynamic equilibrium with an oxygen-rich environment. The traditionally assumed stoichiometric…
We study the ballistic conductivity of graphene bilayer in the presence of next-nearest neighbor hoppings between the layers. An undoped and unbiased system was found in Ref. [1] to show a nonuniversal (length-dependent) conductivity…
Oxygen plays a critical role in strongly correlated transition metal oxides as crystal field effect is one of the key factors that determine the degree of localization of the valence d/f states. Based on the localization, a set of…
We describe a recently discovered stable planar surface of silicon, Si(114). This high-index surface, oriented 19.5 degrees away from (001) toward (111), undergoes a 2x1 reconstruction. We propose a complete model for the reconstructed…
Predicting the ground state of alloy systems is challenging due to the large number of possible configurations. We identify an easily computed descriptor for the stability of binary surface alloys, the effective coordination number…
Understanding the Fermi surface and low-energy excitations of iron or cobalt pnictides is crucial for assessing electronic instabilities such as magnetic or superconducting states. Here, we propose and implement a new approach to compute…
With first-principles DFT calculations, the interaction between graphene and SiO2 surface has been analyzed by constructing the different configurations based on {\alpha}-quartz and cristobalite structures. The single layer graphene can…
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…
Using first-principles calculations, we study the electronic properties of few-layer phosphorene focusing on layer-dependent behavior of band gap, work function and band alignment and carrier effective mass. It is found that few-layer…
The effective potential for the local composite operator $\phi^{2}(x)$ in $\lambda \phi^{4}$-theory is investigated at finite temperature in an approach based on path-integral linearisation of the $\phi^4 $-interaction. At zero temperature,…
Recent works suggest that the surface chemistry, in particular, the presence of oxygen vacancies can affect the polarization in a ferroelectric material. This should, in turn, influence the domain ordering driven by the need to screen the…
A density functional theory study of the structural and electronic properties and relative stability of fluorinated sp3 silicon nanotubes and their corresponding silicon nanowires built along various crystallographic orientations is…
The interaction of light with correlated Weyl semimetals (WSMs) provides a unique platform for exploring non-equilibrium phases and fundamental properties such as chirality. Here, we investigate the structural chirality of (TaSe4)2I, a…
Recent experiments suggest that Bi impurities segregate to form bilayer films on Ni and Cu grain boundaries but do not segregate in Fe. To explain these phenomena, we study the total energies of Bi films on transition metal (TM)…
This paper presents the characterization of the in-flight beams, the beam window functions and the associated uncertainties for the Planck Low Frequency Instrument (LFI). Knowledge of the beam profiles is necessary for determining the…
First-principles density functional simulations were employed to investigate the geometries, electrical properties, and hyperfine structures of various beryllium-doped diamond configurations, including interstitial (Be$_i$), substitutional…
The fast component of the barium fluoride (BaF$_{2}$) crystal luminescence with the emission peak at 220 nm allows those crystals to be employed in fast calorimeters operating in harsh radiation environment. However, the slow component with…
The stability of possible termination structures for the (010) surface of forsterite, $ Mg_2SiO_4 $, is studied using a density functional theory (DFT) based thermodynamic approach. The DFT calculations are used to estimate the surface…
The Gauss map $g$ of a surface $\Sigma$ in $\mathbb{R}^4$ takes its values in the Grassmannian of oriented 2-planes of $\mathbb{R}^4$: $G^+(2,4)$. We give geometric criteria of stability for minimal surfaces in $\mathbb{R}^4$ in terms of…
In this paper, we prove that, if functions (concave) $\phi$ and (convex) $\psi$ satisfy certain conditions, the $L_{\phi}$ affine surface area is monotone increasing, while the $L_{\psi}$ affine surface area is monotone decreasing under the…