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

We investigated the effect of an electric field on the interface magnetic anisotropy of a thin MgO/Fe/MgO layer using density functional theory. The perpendicular magnetic anisotropy energy (MAE) increases not only under electron depletion…

The results of DFT supercell calculations of oxygen behavior upon the UN (001) and (110) surfaces as well as at the tilt grain boundary are presented. Oxygen adsorption, migration, incorporation into the surface N vacancies on (001) and…

Interfaces in FeCoB/MgO/FeCoB magnetic tunnel junction play a vital role in controlling their magnetic and transport properties for various applications in spintronics and magnetic recording media. In this work, interface structures of a…

The adsorption of oxygen on the Ag(001) is investigated by means of density functional techniques. Starting from a characterization of the clean silver surfaces oxygen adsorption in several modifications (molecularly, on-surface,…

The formation of interface dipoles in self-assembled monolayers (SAMs) of --CH$_3$ and --CF$_3$ terminated short-chain alkanethiolates on Ag(111) is studied by means of density functional theory calculations. The interface dipoles are…

Intercalation offers a promising way to alter the physical properties of two-dimensional (2D) layered materials. Here we investigate the electronic and vibrational properties of 2D layered MoSe$_2$ intercalated with atomic manganese at…

Metal-organic frameworks (MOFs) are promising materials for methane capture due to their high surface area and tunable properties. Metal substitution represents a powerful strategy to enhance MOF performance, yet systematic exploration of…

We study the effects of insulating oxides in their crystalline forms on the energy band structure of monolayer and bilayer graphene using a \textit{first principles} density functional theory based electronic structure method and a local…

Upgraded metallurgical grade (UMG) silicon (Si) has raised interest as an alternative material for solar cells due to its low cost, low environmental impact and low CAPEX. Maximum cell efficiencies at the level of those obtained from high…

We have studied the graphene/gold interface by means of density functional theory (DFT) and scanning tunneling spectroscopy (STS). Weak interaction between graphene and the underlying gold surface leaves unperturbed Dirac cones in the…

Employing $\textit{ab-initio}$ density functional theory (DFT), we performed a systematic investigation of the electronic structures and the magnetic properties of atomic bilayers composed of a 4$d$ transition-metal layer (Rh, Pd and Ru)…

The light elemental solutes B, C, N, and O can penetrate the surface of Mg alloys and diffuse during heat treatment or high temperature application, forming undesirable compounds. We investigate the diffusion of these solutes by determining…

2D electron gases (2DEGs) formed at oxide interfaces provide a rich testbed for fundamental physics and device applications. While the discussion of the physical origins of this phenomenon continues, the recent discovery of oxide 2DEGs at…

Interactions between negatively charged aluminosilicate species and positively charged metal cations are critical to many important engineering processes and applications, including sustainable cements and aluminosilicate glasses. In an…

The mechanical, electrical and chemical properties of chemically modified graphene (CMG) are intrinsically linked to its structure. Here we report on our study of the topographic structure of free-standing CMG using atomic force microscopy…

In this study, we explore the heterointerface of MgB$_2$ film on SiC substrate at atomic scale using electron microscopy and spectroscopy. We detect ~1 nm MgO between MgB$_2$ and SiC. Atomic-level electron energy loss spectra (EELS) show…

The uranium mononitride (UN) is a material considered as a promising candidate for Generation-IV nuclear reactor fuels. Unfortunately, oxygen in air affects UN fuel performance and stability. Therefore, it is necessary to understand the…

Simulations are carried out based on the dynamical mean-field theory (DMFT) in order to investigate the properties of correlated thin films for various values of the chemical potential, temperature, interaction strength, and applied…

We study theoretically and experimentally the infrared (IR) spectrum of an adamantane monolayer on a Au(111) surface. Using a new STM-based IR spectroscopy technique (IRSTM) we are able to measure both the nanoscale structure of an…

Angle-resolved photoemission spectroscopy and Auger electron spectroscopy have been applied to study the intercalation process of silver underneath a monolayer of graphite (MG) on Ni(111). The room-temperature deposition of silver on top of…