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Graphyne nanotubes (GNTs) are nanostructures obtained from rolled up graphyne sheets, in the same way carbon nanotubes (CNTs) are obtained from graphene ones. Graphynes are 2D carbon-allotropes composed of atoms in sp and sp2 hybridized…
A new kind of three-dimensional carbon allotropes, termed carbon honeycomb (CHC), has recently been synthesized [PRL 116, 055501 (2016)]. Based on the experimental results, a family of graphene networks are constructed, and their electronic…
Graphene-based materials (GBMs) constitute a large family of materials which has attracted great interest for potential applications. In this work, we apply first-principles calculations based on density functional theory (DFT) and fully…
Recently, the successful synthesis of the pentagonal form of PdTe$_{2}$ monolayer (\emph{p}-PdTe$_{2}$) was reported [Liu~\emph{et al.}, Nature Materials \textbf{23}, 1339 (2024)]. In this work, we present an extensive first-principles…
All-carbon heterostructures have been produced recently via focused ion beam patterning of single layer graphene. Amorphized graphene is similar to a graphene sheet in which some hexagons are replaced by a combination of pentagonal,…
We present a comprehensive first-principles investigation of three novel two-dimensional carbon allotropes: alpha-, beta-, and gamma-TODD-Graphene (TODD-G), composed of 3-8-12-16, 3-8-12-16, and 3-4-8-12 interconnected carbon rings with…
The elastic properties of eta-Fe2C (eta carbide) have been determined from ab initio density functional theory (DFT) calculations using the generalized gradient approximation (GGA). The isotropic polycrystalline elastic modulus of eta-Fe2C…
We report strongly enhanced perpendicular magnetic anisotropy (PMA) of Co films by graphene coating from both first-principles and experiments. Our calculations show that graphene can dramatically boost the surface anisotropy of Co films up…
Novel ultra-hard carbon allotrope is proposed with mechanical, dynamic, and thermal properties like diamond. Based on energy criteria from computations within density functional theory DFT, tetragonal C8 stoichiometry is identified as a…
Graphyne is a porous two-dimensional carbon allotrope of graphene that possesses interesting physical properties, including non-null bandgap. It is composed of carbon hexagonal rings or carbon-carbon bonds connected by acetylenic chains.…
The search for carbon-based materials with tailored dimensionality and properties remains an important topic in materials science, particularly for applications in electronics, photonics, and nanomechanics. Among the emerging platforms in…
Recently fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. Mechanical strain was demonstrated to be able to significantly modify the electronic properties of…
Using density functional theory (DFT), Hartree-Fock, exact diagonalization, and numerical renormalization group methods we study the electronic structure of diluted hydrogen atoms chemisorbed on graphene. A comparison between DFT and…
In the present paper, hcp Re was investigated in terms of its structural, elastic, mechanical and thermodynamic properties using density-functional theory (DFT). The local density approximation was employed for the exchange-correlation…
Two mechanisms of changes from 2D to 3D (D = dimensionality) involving 2D C(sp2) trigonal paving to C(sp3) tetrahedral stacking are proposed through puckering of the 2D layers on one hand and interlayer insertion of extra C on the other…
Electronic structure and magnetic interactions of a Tb adatom on graphene are investigated from first principles using combination of density functional theory and multiconfigurational quantum chemistry techniques including spin-orbit…
The marriage between a two-dimensional layered material (2DLM) and a complex transition metal oxide (TMO) results in a variety of physical and chemical phenomena that would not have been achieved in either material alone. Interesting recent…
Recent experiments indicate room-temperature ferromagnetism in graphite like materials. This paper offers an multiple spin state analysis to find out the origine of ferromagnetism in case of nano meter size graphene molecule.First principle…
Transition metal dichalcogenides (TMD) are currently among the most interesting two-dimensional (2D) materials due to their outstanding properties. MoTe2 involves attractive polymorphic TMD crystals which can exist in three different 2D…
This article aims to propose a novel analytical model for anisotropic multi-layer elliptical structures incorporating graphene layers. The multi-layer structure is formed of various magnetic materials. An external magnetic bias has been…