相关论文: High-throughput computational search for two-dimen…

Honeycomb structure has been frequently observed in two-dimensional (2D) materials. CuAu in the buckled honeycomb (BHC) structure has been synthesized recently, which is the first case of 2D intermetallic compounds. Here, the dynamical…

We study the dynamical stability of elemental two-dimensional (2D) metals from Li to Pb by calculating the phonon band structure from first principles, where 2D structures are assumed to be planer hexagonal, buckled honeycomb, and buckled…

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…

Using first-principles plane wave calculations, we investigate two dimensional honeycomb structure of Group IV elements and their binary compounds, as well as the compounds of Group III-V elements. Based on structure optimization and phonon…

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…

Although many binary compounds have the B2 (CsCl-type) structure in the thermodynamic phase diagram, an origin of the structural stability is not understood well. Here, we focus on 416 compounds in the B2 structure extracted from the…

The dynamical stability of three-dimensional (3D) Lennard-Jones (LJ) crystals has been studied for many years. The face-centered-cubic and hexagonal close packed structures are dynamically stable, while the body-centered cubic structure is…

We present a symmetry-based exhaustive approach to explore the structural and compositional richness of two-dimensional materials. We use a ``combinatorial engine'' that constructs potential compounds by occupying all possible Wyckoff…

Prediction of high-$T_{\rm{c}}$ superconductivity in hole-doped Li$_x$BC two decades ago has brought about an extensive effort to synthesize new materials with honeycomb B-C layers, but the thermodynamic stability of Li-B-C compounds…

Using first-principles plane-wave calculations systematic study of magnetic properties of doped two-dimensional honeycomb structures of III-V binary compounds have been conducted, either for magnetic or nonmagnetic dopants. Calculations…

One novel family of two-dimensional IV-V compounds have been proposed, whose dynamical stabilities and electronic properties have been systematically investigated using the density functional theory. Extending from our previous work, two…

The effect of external static charging on borophenes - 2D boron crystals - is investigated by using first principles calculations. The influence of the excess negative charge on the stability of the 2D structures is examined using a very…

New allotropes of two-dimensional (2D) GaP and InP binary compounds were predicted from the structural optimization and dynamical stability analysis in the framework of the density functional calculations. These stabilized GaP and InP…

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…

I study the buckling transition under compression of a two-dimensional, hexagonal, regular elastic honeycomb. Under isotropic compression, the system buckles to a configuration consisting of a unit cell containing four of the original…

First-principles calculations have become a powerful tool to exclude the Edisonian approach in search of novel 2d materials. However, no universal first-principles criteria to examine the realizability of hypothetical 2d materials have been…

Binary carbides demonstrate attractive set of physical properties that are suitable for numerous and diverse applications. In the present study, we have explored the structural properties, electronic structures, elastic constants, acoustic…

We address the problem of predicting the zero-temperature dynamical stability (DS) of a periodic crystal without computing its full phonon band structure. Here we report the evidence that DS can be inferred with good reliability from the…

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…

Interest in two dimensional materials has exploded in recent years. Not only are they studied due to their novel electronic properties, such as the emergent Dirac Fermion in graphene, but also as a new paradigm in which stacking layers of…