Related papers: Monolayer honeycomb structures of group IV element…
Motivated by the surge in research activities on graphene, we investigate instabilities of electrons on the honeycomb lattice, interacting by onsite and nearest-neighbor terms, using a renormalization group scheme. Near half band-filling,…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
We construct a minimal four-band model for the two-dimensional (2D) topological insulators and quantum anomalous Hall insulators based on the $p_x$- and $p_y$-orbital bands in the honeycomb lattice. The multiorbital structure allows the…
Two-dimension (2D) semiconductor materials have attracted much attention and research interest for their novel properties suitable for electronic and optoelectronic applications. In this paper, we have proposed an idea in new 2D materials…
Considering the rapid development of experimental techniques for fabricating 2D materials in recent years, various monolayers are expected to be experimentally realized in the near future. Motivated by the recent research activities focused…
We explore elemental Si, Ge and Sn free-standing slabs in diamond, clathrate and other competing structures and evaluate their stability by comparing Kohn-Sham total energies at the same atoms/area coverage $\rho$. We find that within 3-6…
We propose a guideline for exploring substrates that stabilize the monolayer honeycomb structure of silicene and germanene while simultaneously preserve the Dirac states: in addition to have a strong binding energy to the monolayer, a…
Graphyne (GY) and graphdiyne (GDY)-based materials represent an intriguing class of two-dimensional (2D) carbon-rich networks with tunable structures and properties surpassing those of graphene. However, the challenge of fabricating…
We report the computational investigation of a series of ternary X$_4$Y$_2$Z and X$_5$Y$_2$Z$_2$ compounds with X={Mg, Ca, Sr, Ba}, Y={P, As, Sb, Bi}, and Z={S, Se, Te}. The compositions for these materials were predicted through a search…
We present ab initio calculations which show that the direct-band-gap, effective masses and Fermi velocities of charge carriers in ZnO monolayer (ML-ZnO) in graphene-like honeycomb structure are all tunable by application of in-plane…
We study zigzag interfaces between insulating compounds that are isostructural to graphene, specifically II-VI, III-V and IV-IV two-dimensional (2D) honeycomb insulators. We show that these one-dimensional interfaces are polar, with a net…
The electronic band topology of monolayer $\beta$-Sb (antimonene) is studied from the flat honeycomb to the equilibrium buckled structure using first-principles calculations and analyzed using a tight-binding model and low energy…
Characteristic features of soliton-comb structures in optical microresonators are investigated in normal and anomalous dispersion regimes, when the detuning parameter is varied over a broad range of values. The study rests on the assumption…
The structure optimization, phonon, and ab initio finite temperature molecular dynamics calculations have been performed to predict that bilayer silicene has stable structure with AB stacking geometry and is more favorable energetically to…
We study, theoretically and experimentally, optical properties of different types of honeycomb photonic structures, known also as `photonic graphene'. First, we employ the two-photon polymerization method to fabricate the honeycomb…
By high-throughput calculations based on the density functional theory, we construct a structure map for AB$_2$ type monolayers of 3844 compounds which are all the combinations of 62 elements selected from the periodic table. The structure…
We calculate bending moduli along the principal directions for thirty-two select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Groups IV, V, III-V…
Some of the three-dimensional (3D) crystal structures are constructed by stacking two-dimensional (2D) layers. It remains unclear whether this geometric concept is related to the stability of ordered compounds and whether this can be used…
We computationally demonstrate Stoner-ferromagnetic half-metals and antiferromagnetic Mott-Hubbard insulators in metal-free 2D polymers. Coupling radicaloid (hetero)triangulene monomers via strong covalent bonds preserving the in-plane…
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…