相关论文: First principles calculation of polarization induc…

We have addressed the existing ambiguity regarding the effect of process-induced strain in the underlying GaN layer on AlGaN/GaN heterostructure properties. The bandgaps and offsets for AlGaN on strained GaN are first computed using a cubic…

The issue of the net charge at insulating oxide interfaces is shortly reviewed with the ambition of dispelling myths of such charges being affected by covalency and related charge density effects. For electrostatic analysis purposes, the…

Polarons are composite quasiparticles formed by excess charges and the accompanying lattice distortions in solids, and play a critical role in transport, optical, and catalytic properties of semiconductors and insulators. The standard…

Periodic supercell models of electric double layers formed at the interface between a charged surface and an electrolyte are subject to serious finite size errors and require certain adjustments in the treatment of the long-range…

The photovoltaic properties of (0001) n-InGaN/p-GaN single heterojunctions were investigated numerically and compared with those of conventional p-GaN/i-InGaN/n-GaN structures, employing realistic material parameters. This alternative…

The interfacial screening charge that arises to compensate electric fields of dielectric or ferroelectric thin films is now recognized as the most important factor in determining the capacitance or polarization of ultrathin ferroelectrics.…

We report a theoretical study of the structural, electronic and optical properties of hBN-AlN superlattice heterostructures (SL) using a first-principles approach based on standard and hybrid Density Functional Theory. We consider…

Using Landau-Ginzburg-Devonshire approach we calculated the equilibrium distributions of electric field, polarization and space charge in the ferroelectric-semiconductor heterostructures containing proper or incipient ferroelectric thin…

The Born effective charge, Z*, that describes the polarization created by collective atomic displacements, can be computed from first-principles by different techniques. Its band-by-band decomposition appeared recently as a powerful tool…

First principles electronic structure calculations are carried out to investigate the band alignments of tensile strained (001) Ge interfaced with (001) In$_{x}$Al$_{1-x}$As. The sensitivities of band offsets to interfacial structure,…

We study zigzag interfaces between insulating compounds that are isostructural to graphene, specifically II-VI, III-V and IV-IV two-dimensional (2D) honeycomb insulators. We show that these one-dimensional interfaces are polar, with a net…

The integration of ferroelectric nitride thin films such as Al1-xScxN onto GaN templates could enable enhanced functionality in novel high-power transistors and memory devices. This requires a detailed understanding of the ferroelectric…

A number of diverse bulk properties of the zincblende and wurtzite III-V nitrides AlN, GaN, and InN, are predicted from first principles within density functional theory using the plane-wave ultrasoft pseudopotential method, within both the…

We present first-principles calculations of the interface between GaN and strained AlN, using a slab model in which polarization is compensated via surface fractional-charge pseudo-hydrogen atoms. We show that an interface two-dimensional…

Within the context of first principles techniques we present a theoretical and computational framework to quickly determine, at finite momentum, the self-consistent (longitudinal) charge response to an external perturbation, that enters the…

We present an accurate and efficient algorithm to calculate the electrostatic interaction of charged point particles with partially periodic boundary conditions that are confined along the nonperiodic direction by two metallic parallel…

This article reviews the theory of electron-phonon interactions in solids from the point of view of ab-initio calculations. While the electron-phonon interaction has been studied for almost a century, predictive non-empirical calculations…

We report direct first-principles density-functional calculations of the piezoelectric tensor $\tensor{d}$ relating polarization to applied stress for the binary compounds AlN, GaN, and InN. The values of $\tensor{d}$ are rather sensitive…

We present a novel method for the calculation of the static and electronic dielectric tensor of polar insulating crystals based on concepts from the modern theory of dielectric polarization. As an application, we present the first ab initio…

A nanoscale non-contact electrical measurement has been developed based on Auger electron spectroscopy. This approach used the speciality of Auger electron, which is self-generated and free from external influences, to overcome the…