相关论文: Two-dimensional ReN$_2$ materials from first princ…

Two-dimensional (2D) crystals, such as graphene, hexagonal boron nitride and transitional metal dichalcogenides, have attracted tremendous amount of attention over the past decade due to their extraordinary thermal, electrical and optical…

Graphene, the new wondrous material, is a perfect example of a two-dimensional hexagonal crystal unlike any other. Here we exhibit some of the characteristic directional features associated with hexagonal cells, emphasising the sixfold…

Electronic bands in chirally stacked $n$ layer carbon-based honeycomb heterostructures, encompassing rhombohedral or ABC ($n \geq 3$), Bernal or AB bilayer ($n=2$), and monolayer ($n=1$) graphene, possess four-fold valley and spin…

We investigate the structural and magnetic properties of Mn$_{2}$FeGa for different phases(cubic, hexagonal and tetragonal) reported experimentally using density functional theory. The relative structural stabilities, and the possible phase…

Heusler compounds constitute a large family of intermetallic materials notable for their wide variety of properties such as magnetism, multi-ferroicity, nontrivial band topology, superconductivity and so on. Among their magnetic properties…

Research on graphene and other two-dimensional (2D) materials, such as silicene, germanene, phosphorene, hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C3N4), graphitic zinc oxide (g-ZnO) and molybdenum disulphide (MoS2), has…

Two-dimensional (2D) materials may exhibit intriguing band structure features (e.g., Dirac points), that lay far away from the Fermi level. They are, thus, not usable in applications. The semiconducting 2D material PC6 has two Dirac cones…

Customarily, in-plane auxeticity and synclastic bending behavior (i.e. out-of-plane auxeticity) are not independent, being the latter a manifestation of the former. Basically, this is a feature of three-dimensional bodies. At variance,…

Si-Ge monolayers (SiGeM) with different elementary proportion x (0<x<1) were systematically studied for the first-time using ab initio calculations in this work. The structural stabilities of the Si1-xGexM with different symmetries were…

In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density…

The emerging two-dimensional (2D) materials exhibit a wide range of electronic properties, ranging from insulating hexagonal boron nitride, semiconducting transition metal dichalcogenides such as molybdenum disulfide, to semi-metallic…

Two-dimensional (2D) magnetism has been long sought-after and only very recently realized in atomic crystals of magnetic van der Waals materials. So far, a comprehensive understanding of the magnetic excitations in such 2D magnets remains…

The structural, elastic, and electronic properties of ReN$_{2}$ are investigated by first-principles calculations with density functional theory. The obtained orthorhombic $Pbcn$ structure is energetically the most stable structure at…

Two-dimensional (2D) intrinsic superconductors with nontrivial topological band and vertical ferroelectricity exhibit fascinating characteristics to achieving electrostatic control of quantum phases. While, only a few such 2D materials have…

Mo2P as a new member of the advancing two-dimensional (2D) materials family has been theoretically identified in this study. We conducted extensive density functional theory calculations to explore the crystal structure, dynamical…

The exploration of quantum phases in moir\'e systems has drawn intense experimental and theoretical efforts. The realization of honeycomb symmetry has been a recent focus. The combination of strong interaction and honeycomb symmetry can…

We study the dimensional crossover from 2D to 1D type behavior, which takes place in the thermal excited rippling of a graphene honeycomb lattice, when one of the dimensions of the layer is reduced. Through a joint study, by Monte Carlo…

We have predicted a new phase of nitrogen with octagon structure in our previous study, which we referred to as octa-nitrogene (ON). In this work, we make further investigation on its electronic structure. The phonon band structure has no…

Two-dimensional (2D) Stiefel-Whitney (SW) insulator is a fragile topological state characterized by the second SW class in the presence of space-time inversion symmetry. So far, SWIs have been proposed in several electronic materials but…

Honeycomb structure has a natural extension to the three dimensions. Simple examples are hyperhoneycomb and stripy-honeycomb lattices, which are realized in $\beta $-Li$_{2}$IrO$_{3}$ and $\gamma $-Li$_{2}$IrO$_{3}$, respectively. We…