相关论文: How Does Intercalation Reshape Layered Structures?…

The combination of charge and spin degrees of freedom with electronic correlations in condensed matter systems leads to a rich array of phenomena, such as magnetism, superconductivity, and novel conduction mechanisms. While such phenomena…

Silicon can be heavily doped with phosphorus in a single atomic layer (a $\delta$ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope…

In van der Waals materials, coupling between adjacent layers is weak, and consequently interlayer interactions are weakly screened. This opens the possibility to profoundly modify the electronic structure, e.g., by applying electric fields…

We report the results of an ab initio modeling of substitutional impurities such as zinc, copper and zirconium ions incorporated into the magnesium sublattice of MgB2. The goal of computational studies was to gain an atomistic understanding…

Under pressure, metals exhibit increasingly shorter interatomic distances. Intuitively, this response is expected to be accompanied by an increase in the widths of the valence and conduction bands and hence a more pronounced…

Stacking monolayer semiconductors into heterostructures allows for control of their optical and electronic properties, offering advantages for nanoscale electronics, optoelectronics, and photonics. Specifically, adding a thin spacer between…

We investigate the electronic and structural changes at the nanoscale in vanadium dioxide (VO2) in the vicinity of its thermally driven phase transition. Both electronic and structural changes exhibit phase coexistence leading to…

We report first principles calculations, within density functional theory, of copper intercalated titanium diselenides, CuxTiSe2, for values of x ranging from 0 to 0.11. The effect of intercalation on the energy bands and densities of…

Correlated two-dimensional (2D) layers, like 1T-phases of TaS2, TaSe2 and NbSe2, exhibit rich tunability through varying interlayer couplings, which promotes the understanding of electron-correlation in the 2D limit. However, the coupling…

Functionalities in crystalline materials are determined by 3-dimensional collective interactions of atoms. The confinement of dimensionality in condensed matter provides an exotic research direction to understand the interaction of atoms,…

Magnesium intercalated 'quasi-freestanding' bilayer graphene on 6H-SiC(0001) (Mg-QFSBLG) has many favorable properties (e.g., highly n-type doped, relatively stable in ambient conditions). However, intercalation of Mg underneath monolayer…

Large-area and high-quality single-layer transition metal dichalcogenides can be synthesized by epitaxial growth on single-crystal substrates. An important advantage of this approach is that the interaction between the single-layer and the…

The difficult intercalation of sodium (Na) into graphite is studied by systematic and long-time investigations (of up to 2 years) using highly oriented pyrolytic graphite (HOPG). By studying chemical insertion of solid, liquid and gaseous…

In the first-principles bulk-layer model the superlattice structure and polarization are determined by first-principles computation of the bulk responses of the constituents to the electrical and mechanical boundary conditions in an…

We report the electrochemical tuning of magnetic properties in the Na2Mn3O7 maple-leaf lattice (MLL) through ion deintercalation, revealing a switch from the 1D antiferromagnetic (AFM) spin-chain behavior of the S=3/2 MLL structure to…

Recently, layered materials transition metal thiophosphate MPX3 (M = transition metals, X = S or Se) have gained significant attention because of their rich magnetic, optical, and electronic properties. Specifically, the diverse magnetic…

We show using scanning tunneling microscopy, spectroscopy, and ab initio calculations that several intercalation structures exist for Na in epitaxial graphene on SiC(0001). Intercalation takes place at room temperature and Na electron-dopes…

This article summarizes recent work on the many-body (beyond density functional theory) electronic structure of layered rare-earth nickelates, both in the context of the materials themselves and in comparison to the high-temperature…

A decrease in microhardness along the (010) cleavage in potassium acid phthalate single crystals by 15--18% after the application of a permanent magnetic field was revealed for the first time. It is shown that the effect revealed is of the…

Transition metal-intercalated transition metal dichalcogenides (TMDs) are promising platforms for next-generation spintronic devices based on their wide range of electronic and magnetic phases, which can be tuned by varying the host lattice…