相关论文: First-principles theory of low-energy electron dif…

First principles linear combinations of Gaussian type orbitals-fitting function (LCGTO-FF) electronic structure calculations are used to study thickness dependencies in the surface energies and work functions of ultra-thin (111) films of…

Measuring the transport of electrons through a graphene sheet necessarily involves contacting it with metal electrodes. We study the adsorption of graphene on metal substrates using first-principles calculations at the level of density…

We present a method where a bioactive functional layer on an electrically conductive thin film with high sheet resistance can be effectively used for complementary electrochemical impedance spectroscopy biosensing. The functional layer's…

The electron gas hosted in a two-dimensional solid-state matrix, such as a quantum well or a two-dimensional van der Waals heterostructure, supports the propagation of plasma waves. Nonlinear interactions between plasma waves, due to charge…

The incidence of very low energy electrons on metal surfaces is mainly dictated by the phenomenon of quantum mechanical reflection at the metal interface. Low energy electron reflection is insignificant in higher energy regimes, where the…

An analysis of electron transport in graphene is presented in the presence of various arrangement of delta-function like magnetic barriers. The motion through one such barrier gives an unusual non specular refraction leading to asymmetric…

Graphite is a well-studied material with known electronic and optical properties. Graphene, on the other hand, which is just one layer of carbon atoms arranged in a hexagonal lattice, has been studied theoretically for quite some time but…

Density functional perturbation theory is used to analyze electron-phonon interaction in bilayer graphene. The results show that phonon scattering in bilayer graphene bears more resemblance with bulk graphite than monolayer graphene. In…

Monolayer graphene absorbs 2.3 percent of the incident visible light. This 'small' absorption has been used to emphasize the visual transparency of graphene, but it in fact means that multilayer graphene absorbs a sizable fraction of…

We show that periodically doped, flat surfaces can act as reflective diffraction gratings for atomic and molecular matter waves. The diffraction element is realized by exploiting that charged dopants locally suppress quantum reflection from…

This paper presents illustrative electromagnetic modelling and simulation of graphene antenna using a two-dimensional graphene sheet of zero thickness and a three-dimensional graphene slab of finite thickness. The properties of the antenna…

The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…

This review article provides a bird's-eye view of what first-principles based methods can contribute to next-generation device design and simulation. After a brief overview of methods and capabilities in the area, we focus on published work…

Resolving the three-dimensional (3D) atomic geometry of free-standing graphene in real time is essential for understanding how intrinsic rippling governs its electronic properties. However, the low electron doses required to mitigate…

We use voxel deep neural networks to predict energy densities and functional derivatives of electron kinetic energies for the Thomas-Fermi model and Kohn-Sham density functional theory calculations. We show that the ground-state electron…

Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…

Density-functional perturbation theory (DFPT) is nowadays the method of choice for the accurate computation of linear and non-linear response properties of materials from first principles. A notable advantage of DFPT over alternative…

The density functional theory is used to study the electronic structure of a quantum wire in a magnetic field. The Kohn-Sham equations are solved numerically for different values of electron densities and filling factors. The critical…

We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…

This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…