Related papers: Interrelation of work function and surface stabili…
Photoelectrochemical water splitting is a promising route to produce hydrogen from solar energy. However, corrosion of semiconducting photoelectrodes remains a fundamental challenge for their practical application. The stability of BiVO4,…
Among the hybrid metal-organic perovskites for photovoltaic applications FAPbI_3 (FAPI) has the best performance regarding efficiency and the worst regarding stability, even though the reports on its stability are highly contradictory. In…
We study the relaxations, surface energies, and work functions of low index metallic surfaces using pseudopotential plane-wave density-functional calculations within the generalized gradient approximation. We study here the (100), (110),…
The c(2$\times$2) reconstruction of (001) PbTiO$_3$ surfaces is studied by means of first principles calculations for paraelectric (non-polar) and ferroelectric ([001] polarized) films. Analysis of the atomic displacements in the…
Using ab initio thermodynamics we compile a phase diagram for the surface of Fe3O4(001) as a function of temperature and oxygen pressures. A hitherto ignored polar termination with octahedral iron and oxygen forming a wave-like structure…
We have computed the surface energies, work functions, and interlayer surface relaxations of clean (111), (110), and (100) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. Many of these metallic surfaces have technological or catalytic…
We diagnose the stability of the Migdal-Eliashberg theory for a Fermi surface coupled to a gapless boson in 2+1 dimensions. We provide a scheme for diagonalizing the Bethe-Salpeter ladder when small-angle scattering mediated by the boson…
Since its discovery, the environmental instability of exfoliated black phosphorus (2D bP) has emerged as a challenge that hampers its wide application in chemistry, physics, and materials science. Many studies have been carried out to…
The elastic and magnetic properties, thermodynamical stability, deviation from stoichiometry and order/disorder transformations of phases that are relevant to Be alloys were investigated using density functional theory simulations coupled…
Motivated by recent developments in ion trap design and fabrication, we investigate the stability of ion motion in asymmetrical, planar versions of the classic Paul trap. The equations of motion of an ion in such a trap are generally…
We have constructed the surface phase diagram of the BaTiO$_{3}$(001) surface by employing an evolutionary algorithm for surface structure prediction, where the ferroelectric polarization is included as a degree of freedom. Among over 1000…
At the surfaces of materials, the bulk symmetry of the charge density is broken and electron spill-out into the vacuum region creates a surface dipole. Such spill-out has been historically calculated by Lang and Kohn [Phys. Rev. B…
We continue to investigate the dynamics of collisionless systems of particles interacting via additive $r^{-\alpha}$ interparticle forces. Here we focus on the dependence of the radial-orbit instability on the force exponent $\alpha$. By…
Exchange-correlation functionals with corrections for van der Waals interactions (PBE-D2, PBE-D3, PBE-D3(BJ), PBE-TS, optPBE-vdW and vdW-DF2) are tested for graphene and hexagonal boron nitride, both in the form of bulk and bilayer. The…
The stability of ferromagnetism at the surface at finite temperatures is investigated within the strongly correlated Hubbard model on a semi-infinite lattice. Due to the reduced surface coordination number the effective Coulomb correlation…
Motivated by recent electron microscopy studies on the Si3N4/rare-earth oxide interfaces, the atomic and electronic structures of bare beta-Si3N4 surfaces are investigated from first principles. The equilibrium shape of a Si3N4 crystal is…
We present a systematic theoretical investigation of the surface properties, stability and reactivity, of rock-salt type alkaline-earth metal oxides including MgO, CaO, SrO, and BaO. The accuracy of commonly used exchange-correlation…
Polarization-induced renormalization of the frontier energy levels of interacting molecules and surfaces can cause significant shifts in the excitation and transport behavior of electrons. This phenomenon is crucial in determining the…
The electronic structure and thermodynamic stability of tetragonal $\rm{BiFeO_3}$(001) surfaces have been investigated using density functional theory. In this work, four different structures having different lattice constants with two…
An extensive theoretical investigation of the nonpolar (10$\bar{1}$0) and (11$\bar{2}$0) surfaces as well as the polar zinc terminated (0001)--Zn and oxygen terminated (000$\bar{1}$)--O surfaces of ZnO is presented. Particular attention is…