相关论文: Optoelectronics and defect levels in hydroxyapatit…

Contact mechanics models that can accurately estimate the contact conditions and, consequently predict wear must be developed for hip implants. This study analyses and verifies the existing Hertz and Fang analytical models applicable to…

Density functional theory (DFT) approaches have been ubiquitously used to predict topological order and non-trivial band crossings in real materials, like Dirac, Weyl semimetals and so on. However, use of less accurate exchange-correlation…

Using density functional theory, the structural and electronic-structure properties of a recently discovered, zero-dimensional antimony halide perovskite are studied. It is found that the herein considered material EtPySbBr$_\mathrm{6}$…

Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…

Improving electronic structure calculations for practical and technologically-important materials has been a never-ending pursue. This is especially true for transition and post-transition metal oxides for which the current first-principles…

Natural image matting is a fundamental problem in computational photography and computer vision. Deep neural networks have seen the surge of successful methods in natural image matting in recent years. In contrast to traditional…

The development of tissue engineering structures (scaffolds) for the reconstruction of bone tissue defects is the relevant task of modern biomedical materials science. Compared to metal-based structures, polymer constructs provide numerous…

In this article, we use hybrid density functional (HSE06) to study the crystal and electronic structures and optical properties of well known phase change memory material $\mathrm{Ge_{2}Sb_{2}Te_{5}}$. We calculate the structural…

We have explored the mechanical, electronic, optical and thermoelectric properties of p-type half-Heusler compound BaAgP for the first time using density functional theory based calculations. The mechanical and dynamical stability of this…

A comprehensive angle resolved photoemission spectroscopy study of the band structure in single layer cuprates is presented with the aim of uncovering universal trends across different materials. Five different hole- and electron-doped…

The lowest-lying states of LiH have been widely used to develop and calibrate many different methods in quantum mechanics. In this paper we show that the electron-transfer processes occurring in these two states are a difficult test for…

In this work we use density functional theory (DFT) to investigate the influence of semi-local exchange and correlation effects on the electronic and optical properties of zinc oxide. We find that the inclusion of such effects using the…

We describe a semi-empirical atomic basis Extended H\"uckel Theoretical (EHT) technique that can be used to calculate bulk bandstructure, surface density of states, electronic transmission and interfacial chemistry of various materials…

In this investigation, we have used the density functional theory (DFT) to investigate several aspects of the half-Heusler compound HoPdBi. The following properties have been studied: spin polarized electronic properties, magnetic moment,…

High-temperature superconductivity (HTSC) remains one of the most challenging and fascinating mysteries in condensed matter physics. Recently, superconductivity with transition temperature exceeding liquid-nitrogen temperature is discovered…

Electronic coupling matrix elements are important to the theoretical description of electron transfer processes. However, they are notoriously difficult to obtain accurately from time- dependent density functional theory (TDDFT). Here, we…

Hybrid functionals' non-local exchange-correlation potential contains a derivative discontinuity that improves on standard semi-local density functional theory (DFT) band gaps. Moreover, by careful parameterization, hybrid functionals can…

Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied-d states and oxygen. In contrast, Hartree-Fock (HF) method can be a better approach for such…

This paper provides an accurate theoretical defect energy database for pure and Bi-containing III-V (III-V:Bi) materials and investigates efficient methods for high-throughput defect calculations based on corrections of results obtained…

We propose a quantum science platform utilizing the dipole-dipole coupling between donor-acceptor pairs (DAPs) in wide bandgap semiconductors to realize optically controllable, long-range interactions between defects in the solid state. We…