Related papers: Half Metallicity in Hybrid BCN Nanoribbons

The Cr2Ge2Te6 (CGT) compound is an intrinsic ferromagnetic material with a van der Waals layered structure that shows great promise in spintronics applications. In this work, we investigated the edge effect in the formation of CGT…

In this study, we investigate the electronic and magnetic properties of graphane nanoribbons. We find that zigzag and armchair graphane nanoribbons with H-passivated edges are nonmagnetic semiconductors. While bare armchair ribbons are also…

The possibility of performing spintronics at the molecular level may be realized in devices that combine fully spin polarized oxides such as manganites with carbon nanotubes. However, it is not clear whether electrical transport between…

Primary metallic, or small gap semiconducting nanotubes, are tubes with band gaps that arise solely from breaking the bond symmetry due to the curvature. We derive an analytic expression for these gaps by considering how a general symmetry…

In this paper, three novel metallic sp2/sp3 -hybridized Boron Nitride (BN) polymorphs are proposed by first-principles calculations. One of them, named as tP-BN, is predicted based on the evolutionary particle swarm structural search. tP-BN…

Using first-principles plane wave calculations we predict that electronic and magnetic properties of graphene nanoribbons can be affected by defect-induced itinerant states. The band gaps of armchair nanoribbons can be modified by hydrogen…

We propose a concept of half-semiconductor antiferromagnets in which both spin-polarized valence and conduction bands belong to the same spin channel with completely compensated spontaneous magnetization. Using density functional theory…

The electronic properties of boron-nitride nanoribbons (BNNRs) doped with a line of carbon atoms are investigated by using density functional calculations. Three different configurations are possible: the carbon atoms may replace a line of…

In this article, we report band structure studies of zigzag graphene nanoribbons (ZGNRs) on introducing defects (sp_3 hybridized carbon atoms) in different concentrations at edges by varying the ratio of sp_3 to sp_2 hybridized carbon…

We investigated the electronic and magnetic properties of a series of zinc-blend II-V compounds by carrying out density-functional-theory calculations including spin-orbit couplings. Contrary to the case of CaN and CaP, the half-metallic…

Using the Kane-Mele-Hubbard model in the unrestricted mean field approximation, the effect of spin-orbit coupling, as an intrinsic parameter, and an in-plane transverse electric field, as an external parameter, on the electronic and…

Nanographenes with zigzag edges are predicted to manifest non-trivial pi-magnetism resulting from the interplay of hybridization of localized frontier states and Coulomb repulsion between valence electrons. This provides a chemically…

We study by density functional and large scale tight-binding transport calculations the electronic structure, magnetism and transport properties of the recently proposed graphene ribbons with edges rolled to form nanotubes. Edges with…

Using first principles calculations, this work investigates the suitability of diamond/c-BN heterojunctions for high frequency, high power device applications. The key quantities of band offsets and interface charge polarization are…

Using first-principles calculations, we examine the electronic structure of quasi-one-dimensional fullerene nanoribbons derived from two-dimensional fullerene networks. Depending on the edge geometry and width, these nanoribbons exhibit a…

The influence of carrier density on magnetism in a zigzag graphene nanoribbon is studied in a $\pi$-orbital Hubbard-model mean-field approximation. Departures from half-filling alter the magnetism, leading to states with charge density…

Due to the wide range of possible applications, atomically thin two-dimensional heterostructures have attracted much attention. In this work, using first-principles calculations, we investigated the structural and electronic properties of…

Fabrication of atomic scale of metallic wire remains challenging. In present work, a nanoribbon with two parallel symmetric metallic and magnetic edges was designed from semiconductive monolayer PtS2 by employing first-principles…

Zero-net-magnetization magnets possess ultradense and ultrafast application potential, benefiting from their intrinsic zero stray field and terahertz dynamics characteristics. Herein, we propose the concept of zero-net-magnetization hybrid…

Density functional calculations of hybrids consisting of a single wall carbon nanotube and a graphene nanoribbon have been performed. We consider the dependence of the structural, electronic and magnetic properties of the hybrids on the…