相关论文: The properties of amorphous GaN

We present a detailed study of the effect of local chemical ordering on the structural, electronic, and dynamical properties of amorphous gallium arsenide. Using the recently-proposed ``activation-relaxation technique'' and empirical…

Generative Adversarial Networks (GAN) are a powerful methodology and can be used for unsupervised anomaly detection, where current techniques have limitations such as the accurate detection of anomalies near the tail of a distribution. GANs…

We study the structural, dynamical and electronic properties of amorphous Si\sub{1-x}Ge\sub{x}:H alloys using first principles local basis molecular dynamics simulation. The network topology and defects in the amorphous network have been…

We report accurate energetics of defects introduced in GaN on doping with divalent metals, focussing on the technologically important case of Mg doping, using a model which takes into consideration both the effect of hole localisation and…

Extreme lattice-mismatched III-V nitrides, such as Bi-incorporated GaN, have been realized experimentally thanks to recent advances in epitaxial growth and characterization techniques. However, theoretical insights into defect-related…

In this paper we present a thorough first-principles based density functional theory study of the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. The pristine GaP…

Generative adversarial networks, or GANs, commonly display unstable behavior during training. In this work, we develop a principled theoretical framework for understanding the stability of various types of GANs. In particular, we derive…

Atomically precise graphene nanoribbons (GNRs) have emerged as promising candidates for nanoelectronic applications due to their widely tunable energy band gaps resulting from lateral quantum confinement and edge effects. Here we report on…

Using first-principles calculations, we explored all the 21 defect-pairs in GaN and considered 6 configurations with different defect-defect distances for each defect-pair. 15 defect-pairs with short defect-defect distances are found to be…

Ion assisted deposition (IAD) has been investigated for the growth of GaN, and the resulting films studied by x-ray diffraction and absorption spectroscopy and by transmission electron microscopy. IAD grown stoichiometric GaN consists of…

We study amorphous systems with completely random sites and find that, through constructing and exploring a concrete model Hamiltonian, such a system can host an exotic phase of topological amorphous metal in three dimensions. In contrast…

Regular nanoscale perforations in graphene (graphene antidot lattices, GAL) are known to lead to a gap in the energy spectrum, thereby paving a possible way towards many applications. This theoretical prediction relies on a perfect…

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…

The electronic properties of graphene may be changed from semimetallic to semiconducting by introducing perforations (antidots) in a periodic pattern. The properties of such graphene antidot lattices (GALs) have previously been studied…

In this work we present a comparison of multiband k.p-models, the effective bond-orbital approach, and an empirical tight-binding model to calculate the electronic structure for the example of a truncated pyramidal GaN/AlN self-assembled…

Stability and electronic properties of atomic layers of GaN are investigated in the framework of the van der Waals-density functional theory. We find that the ground state of the layered GaN is a planar graphene-like configuration rather…

We deconstruct the performance of GANs into three components: 1. Formulation: we propose a perturbation view of the population target of GANs. Building on this interpretation, we show that GANs can be viewed as a generalization of the…

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…

Investigation of charged defects is necessary to understand the properties of semiconductors. While density functional theory calculations can accurately describe the relevant physical quantities, these calculations increase the…

Variational methods have proven to be excellent tools to approximate ground states of complex many body Hamiltonians. Generic tools like neural networks are extremely powerful, but their parameters are not necessarily physically motivated.…