相关论文: Electronic structure of clusters (LiBC)_n: n=1, 2,…

We have investigated the lowest-energy structures and electronic properties of the Au$_n$(n=2-20) clusters based on density functional theory (DFT) with local density approximation. The small Au$_n$ clusters adopt planar structures up to…

The structural, electronic and magnetic properties of Co$_n$ clusters ($n=2-$20) have been investigated using density functional theory within the pseudopotential plane wave method. An unusual hexagonal growth pattern has been observed in…

The incommensurate composite systems M14Cu24O41 (M=Ca,Sr,La) are based on two fundamental structural units: CuO2 chains and Cu2O3 ladders. We present electronic structure calculations within density functional theory in order to address the…

We present the crystal structure and low temperature electronic transport properties of the intermetallic commonly known as BeB_2. In contrast to the much simpler AlB_2-type structure of the 39K superconductor MgB_2, BeB_2 forms a complex…

We argue that, due to the specific form of the interaction potential between electronic guiding centers, a bubble crystal (BC) with basis may be energetically more favorable than the usual bubble solid. This new BC has well-defined normal…

The Heusler compounds have provided a playground of material candidates for various technological applications based on their highly diverse and tunable properties, controlled by chemical composition and crystal structure. However, physical…

According to electronic structure theory, bilayer graphene is expected to have anomalous electronic properties when it has long-period moir\'e patterns produced by small misalignments between its individual layer honeycomb lattices. We have…

Twisted multilayers of two-dimensional (2D) materials are an increasingly important platform for investigating quantum phases of matter, and in particular, strongly correlated electrons. The moir\'e pattern introduced by the relative twist…

Based on density functional theory calculations, the structural and electronic properties of polythiophene in periodic and oligomer forms have been investigated. In particular, the effects of Li or Cl adsorption onto a monolayer and Li or…

The honeycomb compound $\alpha$-RuCl$_3$ is widely discussed as a proximate Kitaev spin-liquid material. This scenario builds on spin-orbit entangled $j = 1/2$ moments arising for a $t_{2g}^5$ electron configuration with strong spin-orbit…

The geometric and electronic structures of NaN, CuN, and AgN metal clusters are systematically studied based on the density functional theory over a wide range of cluster sizes 2=<N=<75. A remarkable similarity is observed between the…

Simple cubic structure with one atom in the unit cell found in compressed calcium is contrintuitive with regards to traditional view on tendency of transition to densely packed structures on the increase of pressure. To understand this…

Single- and few-layer transition metal dichalcogenides have recently emerged as a new family of layered crystals with great interest, not only from the fundamental point of view, but also because of their potential application in ultrathin…

The mixed-valence compound SmB6 with partially filled samarium 4f flat bands hybridizing with 5d conduction bands is a paramount example of a correlated topological heavy-fermion system. In this study we revisit the topology of SmB6 with…

We introduce a general method which allows reconstruction of electronic band structure of nanocrystals from ordinary real-space electronic structure calculations. A comprehensive study of band structure of a realistic nanocrystal is given…

The apparently counterintuitive carrier concentration-dependent electronic properties of layered cobaltates have attracted wide interest. Here we point out that very similar carrier-concentration dependence has previously been noted in…

The crystal chemical concept of arrangement and function of layered superconducting materials is supposed. The concept is based on results of our investigation of crystal chemistry of high-temperature superconductors (HTSC) cuprates,…

Structural studies on the icosahedral quasicrystals in Zn-Mg-Sc, Cu-Ga-Mg-Sc, and Zn-Mg-Ti alloys as well as their corresponding 1/1 cubic approximants, have revealed that these quasicrystals belong to a new structural group similar to…

Diverse magnetic and electronic properties of halogen-adsorbed silicene are investigated by the first-principles theoretical framework, including the adatom-diversified geometric structures, the atom-dominated energy bands, the spatial spin…

The existence of shell structure and the accompanying high degeneracy of electronic levels leads to the possibility of strong superconducting pairing in metallic nanoclusters with N~100-1000 delocalized electrons. The most favorable cases…