Related papers: Two-dimensional ReN$_2$ materials from first princ…
Rational design of novel two-dimensional (2D) electrode materials with high capacity is crucial for the further development of Li-ion and Na-ion batteries. Herein, based on first-principles calculations, we systemically investigate Li and…
The structure and electrical properties of a two-dimensional (2D) sheet of silicon on a graphene substrate are studied using first-principles calculations. A new corrugated rectangular structure of silicon is proposed to be the most…
Owing to the fascinating physical characteristics of two-dimensional (2D) materials and their heterostructure, much effort has been devoted to exploring their basic physical properties as well as discovering other novel 2D materials.…
The discovery of two-dimensional (2D) van der Waals (vdW) materials often provides interesting playgrounds to explore novel phenomena. One of the missing components in 2D vdW materials is the intrinsic heavy-fermion systems, which can…
The search for a Kitaev quantum spin liquid in crystalline magnetic materials has fueled intense interest in the two-dimensional honeycomb systems. Many promising candidate Kitaev systems are characterized by a long range ordered magnetic…
The coexistence of ferromagnetism and superconductivity in RuSr$_2$GdCu$_2$O$_8$ was reported both from experiments (by Tallon et. al.) and first-principles calculations (by Pickett et. al.). Here we report that our first-principles…
We study theoretically two-dimensional single-crystalline sheets of semiconductors that form a honeycomb lattice with a period below 10 nm. These systems could combine the usual semiconductor properties with Dirac bands. Using atomistic…
The interaction between two different materials can present novel phenomena that are quite different from the physical properties observed when each material stands alone. Strong electronic correlations, such as magnetism and…
The transition between gapped (semiconducting) and gapless (metallic) phases and tunability of bandgap in materials is a very lucrative yet considerably challenging goal for new-age device preparation. For bulk materials and for…
Nexus metals represent a new type of topological material in which nodal lines merge at nexus points. Here, we propose novel networks in nexus systems through intertwining between nexus fermions and additional nodal lines. These nexus…
Two-dimensional (2D) materials have disrupted materials science due to the development of van der Waals technology. It enables the stacking of ultrathin layers of materials characterized by vastly different electronic structures to create…
Following the emergence of many novel two-dimensional (2-D) materials beyond graphene, interest has grown in exploring implications for fundamental physics and practical applications, ranging from electronics, photonics, phononics, to…
Integration of individual two-dimensional materials into heterostructures is a crucial step which enables development of new and technologically interesting functional systems of reduced dimensionality. Here, well-defined lateral…
Recent progress in two-dimensional superconductors with atomic-scale thicknesses is reviewed mainly from the experimental point of view. The superconducting systems treated here involve a variety of materials and forms: elemental-metal…
The material $\alpha$-RuCl$_3$, with a two-dimensional Ru-honeycomb sublattice, has attracted considerable attention because it may be a realization of the Kitaev quantum spin liquid (QSL). Recently, a new honeycomb material,…
The accurate charge density of MgB2 was observed at room temperature(R.T.) and 15K by the MEM(Maximum Entropy Method)/Rietveld analysis using synchrotron radiation powder data. The obtained charge density clearly revealed the covalent…
High pressure synthesis of rhenium nitride pernitride ReN$_2$ with crystal structure unusual for transition metal dinitrides and high values of hardness and bulk modulus attracted significant attention to this system. We investigate the…
Graphene has emerged as a promising building block in the modern optics and optoelectronics due to its novel optical and electrical properties. In the mid-infrared and terahertz (THz) regime, graphene behaves like metals and supports…
In our previous study, we have predicted the novel two-dimensional honeycomb monolayers of pnictogen. In particular, the structure and properties of the honeycomb monolayer of nitrogen, which we call nitrogene, are very unusual. In this…
We introduce two-dimensional borane, a single-layered material of BH stoichiometry, with promising electronic properties. We show that, according to Density Functional Theory calculations, two-dimensional borane is semimetallic, with two…