相关论文: Stable single-layer honeycomb like structure of si…
Boron nitride structures have excellent thermal and chemical stabilities. Based on state-of-art theoretical calculations, we propose a wide gap semiconducting BN crystal with a three-dimensional hyperhoneycomb structure (Hp-BN), which is…
We propose a new principle to realize flatbands which are robust in real materials, based on a network superstructure of one-dimensional segments. This mechanism is naturally realized in the nearly commensurate charge-density wave of…
Two-dimensional silicon carbide stands out among 2D materials, primarily due to its notable band gap, unlike its carbon-based counterparts. However, the binary nature and non-layered structure of bulk SiC present challenges in fabricating…
Through a systematic structural search we found an allotrope of carbon with Cmmm symmetry which we predict to be more stable than graphite for pressures above 10 GPa. This material, which we refer to as Z-carbon, is formed by pure sp3 bonds…
We carry out a computational study on the geometric and electronic properties of multi-layers of silicene in different stacking configurations using a state-of-art abinitio density functional theory based calculations. In this work we…
Group IV and V monolayers are the promising state-of-the-art 2D materials owing to their high carrier mobility, tunable bandgaps, and optical linear dichroism along with outstanding electronic and thermoelectric properties. Furthermore,…
The recently found material graphene is a truly two-dimensional crystal and exhibits, in addition, an extreme mechanical strength. This in combination with the high electron mobility favours graphene for electromechanical investigations…
A pseudo honeycomb system Li2RuO3 exhibits a second-order-like transition at temperature T=Tc=540 K to a low-T nonmagnetic phase with a significant lattice distortion forming Ru-Ru pairs. For this system, we have calculated the band…
Silicene, an analogue of graphene, was so far predicted to be the only two-dimensional silicon (2D-Si) with massless Dirac fermions. Here we predict a brand new 2D-Si Dirac semimetal, which we name siliconeet [silik'ni:t]. Unexpectedly, it…
Atomically thin two-dimensional (2D) crystals have gained tremendous attentions owing to their potential impacts to the future electronics technologies, as well as the exotic phenomena emerging in these materials. Monolayer of {\alpha}…
Carbon, being one of the most versatile elements of the periodic table, forms solids and molecules with often unusual properties. Recently, a novel family of three-dimensional graphitic carbon structures, the so-called hyperhoneycomb…
The crystal structure and magnetic property of the single crystalline hexagonal rare-earth indium oxides GdInO$_3$ have been studied by combing experiments and model calculations. The two inequivalent Gd$^{3+}$ ions form the centered…
The formation of silicon monosulfide (SiS) in space appears to be a difficult process, but the present work is showing that a previously excluded pathway may contribute to its astronomical abundance. Reaction of the radicals SH + SiH…
It is a well-established fact that the physical properties of compounds follow their crystal symmetries. This has especially pronounced implications on emergent collective quantum states in materials. Specifically, the effect of crystal…
Most of hydrocarbons are either molecular structures or linear polymeric chains. Discovery of graphene and manufacturing of its monohydride -- graphane incite interest in search for three-dimensional hydrocarbon polymers. However up to now…
We have combined single crystal neutron and x-ray diffractions to investigate the magnetic and crystal structures of the honeycomb lattice $\rm Na_2IrO_3$. The system orders magnetically below $18.1(2)$ K with Ir$^{4+}$ ions forming zigzag…
The unique properties of topological semimetals have strongly driven efforts to seek for new topological phases and related materials. Here, we identify a critical condition for the existence of linked nodal rings (LNRs) in symmorphic…
Dodecagonal oxide quasicrystals (OQCs) have so far been limited to a few elemental systems, with no general formation mechanism established. Here, we demonstrate a versatile approach to OQC formation via a host-atom-induced transformation…
We report calculations of the electronic structure of silicene and the stability of its weakly buckled honeycomb lattice in an external electric field oriented perpendicular to the monolayer of Si atoms. We find that the electric field…
The layered RuBr3-RuI3 honeycomb system was synthesized at high-pressures. The crystal structures are centrosymmetric (space group R-3), and based on honeycomb layers of Ru$^{3+}$ (S=1/2). Their basic physical properties are surveyed. The…