相关论文: Stable Thin Clathrate Layers
We model the electronic properties of thin films of binary compounds with stacked layers where each layer is a two-dimensional honeycomb lattice with two atoms per unit cell. The two atoms per cell are assigned different onsite energies in…
Few-layer graphene systems come in various stacking orders. Considering tight-binding models for electrons on stacked honeycomb layers, this gives rise to a variety of low-energy band structures near the charge neutrality point. Depending…
Twelve two-dimensional group-IV monochalcogenide monolayers (SiS, SiSe, SiTe, GeS, GeSe, GeTe, SnS, SnSe, SnTe, PbS, PbSe, and PbTe) with a buckled honeycomb atomistic structure--belonging to symmetry group P3m1--and an out-of-plane…
In this work we analyze a class of Moir\'e models consisting of an active honeycomb monolayer such as graphene or a hexagonal transition-metal dichalcogenide (TMD) on top of a substrate, in which the K and K' valleys of the active layer are…
Group-V elemental monolayers including phosphorene are emerging as promising 2D materials with semiconducting electronic properties. Here, we present the results of first principles calculations on stability, mechanical and electronic…
We use inverse methods of statistical mechanics and computer simulations to investigate whether an isotropic interaction designed to stabilize a given two-dimensional (2D) lattice will also favor an analogous three-dimensional (3D)…
Based on first-principles calculation we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon…
It is proposed that the neutral, B=2, flavor singlet sexaquark (S) composed of uuddss quarks, has mass m_S <~ 2 GeV. If m_S < 2 (m_p + m_e), it is absolutely stable, while for m_S < m_p+m_e + m_Lambda, its lifetime can be greater than the…
The structure of a spherically symmetric stable dark 'star' is discussed, at zero temperature, containing 1) a core of quarks in the deconfined phase and antileptons 2) a shell of hadrons in particular $n$, $p$, $\Lambda$ and $\Sigma^-$ and…
The deposition of one silicon monolayer on Ag(111) gives rise to a set of superstructures depending on growth conditions. These superstructures are correlated to the epitaxy between the honeycomb structure of silicon (so called silicene)…
Based on the unrestricted Gutzwiller approximation we study the possibility that the diagonal incommensurate spin scattering in the spin glass phase of lanthanum cuprates originates from stripe formation. Similar to the metallic phase two…
A surprising stability of the tube-like AuN (N = 26-28) has been shown using the scalar relativistic all-electron density functional theory calculations, forming another powerful candidate for the lowest-energy AuN competing with those…
Two-dimensional materials can stabilize crystal structures that are absent from their bulk counterparts, offering opportunities for materials design. Here, we report the synthesis of a previously unknown hexagonal Fe$_2$S$_2$ single layer…
Herein a genetic algorithm for optimising the design of layered 2D heterostructure is proposed. As a proof-of-concept it is applied to Sb$_2$Te$_3$-GeTe phase-change material superlattices, and the resulting lowest energy structure is grown…
Thermodynamic stability of N$_2$ clathrate hydrates in the sI and sII structures is investigated using density functional theory with several exchange-correlation functionals, explicitly accounting for composition (cage occupancies) and…
Employing density functional theory based calculations, we investigate structural, vibrational and strain-dependent electronic properties of an ultra-thin CdTe crystal structure that can be de- rived from its bulk counterpart. It is found…
The stability of ($R$, Zr)(Fe, Co, Ti)$_{12}$ with a ThMn$_{12}$ structure is investigated using first-principles calculations. We consider energetic competition with multiple phases that have the Th$_2$Zn$_{17}$ structure and the unary…
We report on first-principles total-energy and phonon calculations that clarify structural stability and electronic properties of freestanding bilayer silicene. By extensive structural exploration, we reach all the stable structures…
Using density-functional-theory calculations, we have identified new stable configurations for tri-, tetra-, and penta-vacancies in silicon. These new configurations consist of combinations of a ring-hexavacancy with three, two, or one…
We have used Low Energy Electron Diffraction (LEED) I-V analysis and ab initio calculations to quantitatively determine the honeycomb chain model structure for the Si(111)-3x2-Sm surface. This structure and a similar 3x1 recontruction have…