相关论文: Induced Work Function Changes at Mg-doped MgO/Ag(0…

Interfacial charge transfer in oxide heterostructures gives rise to a rich variety of electronic and magnetic phenomena. Designing heterostructures where one of the thin-film components exhibits a metal-insulator transition opens a…

Understanding the magnetic anisotropy at ferromagnetic metal/oxide interface is a fundamental and intriguing subject. Here we propose an approach to manipulate the strength of perpendicular magnetic anisotropy (PMA) by varying MgO thickness…

Density functional theory calculations for the electronic structures of the 4H-SiC(0001)/SiO$_2$ interface with atomic-scale steps are carried out to investigate the effect of NO annealing. The characteristic behavior of the conduction band…

Ultrathin MgO films on Mo(100) with a thickness up to 12 ML are studied by scanning tunneling microscopy and spectroscopy at room temperature. The spatial variation of the work function within the MgO film is mapped by field emission…

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…

We have shown, both experimentally and theoretically, that the metal-induced gap states (MIGS) can exist in epitaxially grown organic insulator/metal interfaces. The experiment is done for alkane/Cu(001) with an element-selective near edge…

The structural and vibrational properties of metal-organic interfaces have been examined by means of infrared (IR) absorption spectroscopy and density functional theory (DFT) with an approach accounting for long-range dispersive…

The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…

Ultrathin two-dimensional (2D) electronic systems at the interfaces of layered materials are highly desirable platforms for exploring of novel quantum phenomena and developing advanced device applications. Here, we investigate ultrathin…

The Work function (f)is fundamental for chemistry and electronics. Additionally, f can be used to examine the validity of the theoretical surfaces by comparing it with experimental f, even in the absence of long-range orders. In the…

The Fe/MgO interface is an essential ingredient in spintronics as it shows giant tunneling magnetoresistance and strong perpendicular magnetic anisotropy (PMA). A recent study demonstrated that the insertion of an ultra-thin LiF layer…

We study the dipole layer formed at metal-organic interfaces by means of first-principles calculations. Interface dipoles are monitored by calculating the work function change of Au, Ag, Al, Mg and Ca surfaces upon adsorption of a monolayer…

Defect engineering in two-dimensional (2D) materials is essential for advancing applications such as gas sensing, single-atom catalysis, and guided nanoparticle self-assembly, enabling the creation of materials with tailored…

The interface structure of Fe/MgO(100) magnetic tunnel junctions predicted by density functional theory (DFT) depends significantly on the choice of exchange and correlation functional. Bader analysis reveals that structures obtained by…

Individual nuclear spin states can have very long lifetimes and could be useful as qubits. Progress in this direction was achieved on MgO/Ag(001) via detection of the hyperfine interaction (HFI) of Fe, Ti and Cu adatoms using scanning…

By using the density functional theory method, we systematically study the influences of the doping of an Al atom on the electronic structures of the Mg(0001) surface and dissociation behaviors of H2 molecules. We find that for the Al-doped…

We investigated electronic structure and magnetic anisotropy in the Fe/MgO interface of magnetic metal and dielectric insulator under the Cr layer of small electronegativity, by means of the first-principles density functional approach. The…

Polymer nanocomposite dielectrics are promising materials for electrical insulation in high voltage applications. However, the physics behind their performance is not yet fully understood. We use density functional theory to investigate…

First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…

Organo-metallic molecular structures where a single metallic atom is embedded in the organic backbone are ideal systems to study the effect of strong correlations on their electronic structure. In this work we calculate the electronic and…