Related papers: Designing rigid carbon foams
A systematic study is made on geometric, electronic and magnetic properties of one-dimensional graphene nanoribbons using the first-principles calculations. The feature-rich essential properties result from the various orbital…
Using first-principles calculations based on density functional theory and non-equilibrium Green's functions, we characterized the effect of surface termination on the electronic transport properties of nanoscale Cu slabs. With ideal, clean…
Within a first principles framework, we study the electronic structure of the recently synthesized polymeric coordination compound Cu(II)-2,5-bis(pyrazol-1-yl)-1,4-dihydroxybenzene (CuCCP), which has been suggested to be a good realization…
The complex collisional properties of atoms fundamentally limit investigations into a range of processes in many-atom ensembles. In contrast, the bottom-up assembly of few- and many-body systems from individual atoms offers a controlled…
Graphyne, a single atomic layer structure of the carbon six-member rings connected by one acetilenic linkage, is a promising anode of rechargeable batteries. In this paper, a first-principle study has been carried out on graphyne as a new…
We study the structural and electronic properties of various hafnium sub-oxides HfzO from z = 9 to z = 0.5, by ab initio simulation using Density Functional Theory. The stability of these sub-oxides is studied against monoclinic HfO2. The…
We have performed density functional calculations as well as employed a tight-binding theory, to study the effect of passivation of zigzag graphene nanoribbons (ZGNR) by Hydrogen. We show that each edge C atom bonded with 2 H atoms open up…
Low-dimensional carbon nanostructures, such as single-wall carbon nanotubes (SWCNTs) and graphene, offer new opportunities for terahertz science and technology. Being zero-gap systems with a linear, photon-like energy dispersion, metallic…
We perform density functional theory calculations on a series of armchair and zigzag nanotubes of diameters less than 1nm using the all-electron Full-Potential(-Linearised)-Augmented-Plane-Wave (FPLAPW) method. Emphasis is laid on the…
We calculate the structure of individual vortices in rotating Bose-Einstein condensates in a transverse harmonic trap. Making a Wigner-Seitz approximation for the unit cell of the vortex lattice, we derive the Gross-Pitaevskii equation for…
Thin films of cuprate superconductors are easier to control in terms of doping as compared to bulk samples. However, they require specific substrates to facilitate epitaxial growth. These substrates are often incompatible with materials…
We present a theoretical study of the structure-property correlation in gallium ferrite, based on the first principles calculations followed by a subsequent comparison with the experiments. Local spin density approximation (LSDA+U) of the…
Single atomic adsorbates on ultrathin insulating films provide a promising route toward bottom-up quantum architectures based on atomically identical yet individually addressable spin qubits on solid surfaces. A key challenge in engineering…
How to form carbon nanoscrolls with the non-uniform curvatures is worthy of a detailed investigation. The first-principles method is suitable in studying the combined effects due to the finite-size confinement, the edge-dependent…
Based on systematic first-principles density-functional theory (DFT) simulations, we predict that the zigzag GaN nanoribbons (ZGaNNR) can be used both as highly efficient CO detectors as well as spin filters. Our calculations performed both…
We substitute individual Pt atoms into monolayer MoS$_2$ and study the resulting atomic structures with single-sideband (SSB) ptychography supported by ab initio simulations. We demonstrate that while high-angle annular dark-field (HAADF)…
Theoretical calculations of the elastic response of carbon composites and amorphous carbon are reported. The studied composites consist of crystalline nanoinclusions, either spherical diamonds or carbon nanotubes, embedded in amorphous…
We calculate the energetic structure of defect cores and propose controlled methods to imprint a nontrivially entangled vortex pair that undergoes non-Abelian vortex reconnection in a biaxial nematic spin-2 condensate. For a singular…
In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two chromium atoms (B$_7$Cr$_2$). The results show that the most stable structure is a bipyramidal configuration formed by a B$_7$…
This article introduces a new numerical method for the minimization under constraints of a discrete energy modeling multicomponents rotating Bose-Einstein condensates in the regime of strong confinement and with rotation. Moreover, we…