相关论文: Structural, electronic, and dynamical properties o…
Using the recently-proposed ``activation-relaxation technique'' for optimizing complex structures, we develop a structural model appropriate to a-GaAs which is almost free of odd-membered rings, i.e., wrong bonds, and possesses an almost…
At low temperatures, dynamics in amorphous silicon occurs through a sequence of discrete activated events that locally reorganize the topological network. Using the activation-relaxation technique, a data base containing over 8000 such…
In this paper, we present three amorphous GaN models obtained from the first principles simulation. We find that a chemically ordered continuous random network is the ideal structure for a-GaN. If we exclude the tail states, we predict a…
In this note, we calculate the electronic properties of a realistic atomistic model of amorphous graphene. The model contains odd membered rings, particularly five and seven membered rings and no coordination defects. We show that…
The competition of depletion attractions and longer-ranged repulsions between colloidal particles in colloid-polymer mixtures leads to the formation of heterogeneous gel-like structures. For instance, gel networks, i.e., states where the…
Using density functional molecular dynamics simulations we study the electronic properties of glassy g-GeS$_2$. We compute the electronic density of states, which compares very well with XPS measurements, as well as the partial EDOS and the…
We study the energetic stability and the local electronic structure of the general twisted trilayer graphene (TTG) with the top and bottom layers rotated with respect to the middle layer respectively by $\theta$ and $\theta'$. Approximate…
This paper focuses on the structural, electronic, and vibrational features of amorphous graphite [R. Thapa $\textit{et. al.}$, Phys. Rev. Lett. 128, 236402 (2022)]. The structure order in amorphous graphite is discussed and compared with…
Amphiphilic polymer co-networks (APCNs) provide a large toolbox for tuning coatings important for applications such as bio-interfaces. Therefore, we investigate the influence of network composition and environmental conditions on the…
The discovery that the band structure of electronic insulators may be topologically non-trivial has unveiled distinct phases of electronic matter with novel properties. Recently, mechanical lattices have been found to have similarly rich…
We calculate the electronic and thermal transport properties of devices based on finite graphene antidot lattices (GALs) connected to perfect graphene leads. We use an atomistic approach based on the $\pi$-tight-binding model, the Brenner…
In this work, we study the topological transition on the associated networks in a model proposed by Saeedian et al. (Scientific Reports 2019 9:9726), which considers a coupled dynamics of node and link states. Our goal was to better…
A computational method is presented which is capable to obtain low lying energy structures of topological amorphous systems. The method merges a differential mutation genetic algorithm with simulated annealing. This is done by incorporating…
We present a computational study on the topology, energetics and structural deformations for a large number of experimentally observed defect configurations in graphene. We find that both the number of lost hexagonal carbon rings and…
We study the electronic properties of a novel topological defect structure for graphene interspersed with C558-line defects along the Armchair boundary. This system has the topological property of being topologically three-periodic and the…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
Band-topology is traditionally analyzed in terms of gauge-invariant observables associated with crystalline Bloch wavefunctions. Recent work has demonstrated that many of the free fermion topological characteristics survive even in an…
In this paper, we study several structural models of amorphous silicon, and discuss structural and electronic features common to all. We note spatial correlations between short bonds, and similar correlations between long bonds. Such…
Networks generated from Voronoi tessellations of space are prototypes for topologically disordered systems. In order to assess the effects of random coordination on the statistical properties of energy spectra, we analyze tight-binding…
We report Molecular Dynamics simulations for a new model of tetrahedral network glass-former, based on short-range, spherical potentials. Despite the simplicity of the forcefield employed, our model reproduces some essential physical…