Related papers: Interrelation of work function and surface stabili…

We investigate some surfaces of a paradigmatic sp bonded metal--namely, Al(110), Al(100), and Al(111)--by means of the "electron localization function" (ELF), implemented in a first-principle pseudopotential framework. ELF is a ground-state…

The first result in this study is a non-existence theorem for $\alpha-$harmonic mappings. Additionally, a direct connection between the $\alpha-$ harmonic and harmonic maps is made possible via conformal deformation. Second, the instability…

This work presents a first principles study of the (001) surface energetics of nine oxide perovskites, with a focus on the role of surface vacancies in determining termination stability. Additionally, investigation into the behaviour of…

We present an analytical stability theory for the onset of the Faraday instability, applying over a wide frequency range between shallow water gravity and deep water capillary waves. For sufficiently thin fluid layers the surface is…

We investigate the instabilities of interacting electrons on the honeycomb bilayer by means of the functional renormalization group for a range of interactions up to the third-nearest neighbor. Besides a novel instability toward a gapless…

Alumina (Al$_{2}$O$_{3}$) is a key material for thin-film growth and heterogeneous catalysis, where the atomic surface structure critically impacts performance. Using noncontact atomic force microscopy (nc-AFM) combined with density…

A detailed study of the exchange bias effect and the interfacial electronic structure in Ni/Co3O4(011) is reported. Large exchange anisotropies are observed at low temperatures, and the exchange bias effect persists to temperatures well…

We study the magnetic, structural, and electronic properties of the recently discovered iron- based superconductor BaFe2S3 based on density functional theory with the generalized gradient approximation. The calculations show that the…

First-principles total-energy calculations are carried out for (001) surfaces of the cubic perovskite ATiO3 compounds PbTiO3, BaTiO3, and SrTiO3. Both AO-terminated and TiO2-terminated surfaces are considered, and fully-relaxed atomic…

Molecules adsorbing on metal surfaces form a variety of different surface polymorphs. How strongly this polymorphism affects interface properties is a priori unknown. In this work we investigate how strongly the surface polymorphism…

Recent discovery of bulk insulating topological insulator (TI) Bi2-xSbxTe3-ySey paved a pathway toward practical device application of TIs. For realizing TI-based devices, it is necessary to contact TIs with a metal. Since the band-bending…

With the help of the quantum chemistry methods we have investigated the nature of interlayer interactions between graphene fragments in different stacking arrangements (AA and AB). We found that the AB stacking pattern as the ground state…

Various intermetallic compounds harbor subtle electronic correlation effects. To elucidate this fact for the Fe-Al system, we perform a realistic many-body investigation based on the combination of density functional theory with dynamical…

We calculate the potential energy surfaces for graphene adsorbed on Cu(111), Ni(111), and Co(0001) using density functional theory and the Random Phase Approximation (RPA). For these adsorption systems covalent and dispersive interactions…

We find significant differences between degradation and healing at the surface or in the bulk for each of the different APbBr3 single crystals (A=CH3NH3+, methylammonium (MA); HC(NH2)2+, formamidinium (FA); and cesium, Cs+). Using 1- and…

Bilayer borophene has recently attracted much interest due to its outstanding mechanical and electronic properties. The interlayer interactions of these bilayers are reported differently in theoretical and experimental studies. Herein, we…

DFT calculations of the electronic structure of graphane and stoichiometrically halogenated graphene derivatives (fluorographene and other analogous graphene halides) show (i) localized orbital basis sets can be successfully and effectively…

A comparative study of the non-equilibrium magnetic phenomena (magnetic blocking, memory, exchange bias and aging effect) has been presented for ferrimagnetic Co$_{1.75}$Fe$_{1.25}$O$_4$ (CFO) and its composite with non-magnetic BaTiO$_3$…

We report results of density-functional theory calculations on the structural, magnetic, and electronic properties of (1x1)-structures of Co on Cu(001) for coverages up to two monolayers. In particular we discuss the tendency towards phase…

In this paper, we present a theoretical and computational investigations of the atomic scale structure of the heterointerface formed between the (001) surface of $L1_0$-ordered iron palladium (FePd) alloy and graphene (Gr), namely,…