Related papers: Density functional theory study on effect of NO an…
This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and the basic of density functional…
We investigate electron transfer processes in donor-acceptor systems with a coupling of the electronic degrees of freedom to a common bosonic bath. The model allows to study many-particle effects and the influence of the local Coulomb…
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…
Studies of the structural, electronic, and optical characteristics of the interfaces between graphene and ZnO polar surfaces is carried out using first-principles simulations. At the interface, a strong van der Waals force is present, and…
The strain effect on electronic structure and thermoelectric properties of Higher Manganese Silicides (HMSs) Mn4Si7 was studied using Density Functional Theory (DFT) and through solving Boltzman Transport Equation (BTE). We found that the…
Physical quilities such as electronic, mechanical, thermal, and optical properties of Al and P codoped silicene forming AlSi$_6$P nanosheets are investigated by first-principle calculations within density functional theory. A particular…
The interface between the two insulating oxides SrTiO$_3$ and LaAlO$_3$ gives rise to a two-dimensional electron system with intriguing transport phenomena, including superconductivity, which are controllable by a gate. Previous…
We investigate the adsorption of a Ni monolayer on the $\beta$-SiC(001) surface by means of highly precise first-principles all-electron FLAPW calculations. Total energy calculations for the Si- and C-terminated surfaces reveal high Ni-SiC…
Topological quantum phase transitions intrinsically intertwine self-similarity and topology of many-electron wave-functions, and divining them is one of the most significant ways to advance understanding in condensed matter physics. Our…
There has been a high demand in rectifying the band gap under-estimation problem in density functional theory (DFT), while keeping the computational load at the same level as local density approximation. DFT-1/2 and shell DFT-1/2 are useful…
We examine the structural properties of free standing II-VI and III-V semiconductors at the monolayer limit within first principle density functional theory calculations. A non-polar buckled structure was found to be favoured over a polar…
Phase-resolved transient grating spectroscopy in semiconductor quantum wells has been shown to be a powerful technique for measuring the electron-hole drag resistivity $\rho_{eh}$, which depends on the Coulomb interaction between the…
We study the zero-bias conductance through the system of two quantum dots, one of which is embedded directly between the source and drain electrodes, while the second dot is side-coupled to the first one through a tunneling junction.…
A model is presented for two-dimensional superconductivity at semiconductor-on-metal interfaces mediated by Coulomb interactions between electronically-active interface charges in the semiconductor and screening charges in the metal. The…
The atomic and electronic structures of the (001)-Si/(001)-gamma-Al2O3 heterointerface are investigated by first principles total energy calculations combined with a newly developed "modified basin-hopping" method. It is found that all…
The electronic and vibrational properties and electron-phonon couplings of one-dimensional materials will be key to many prospective applications in nanotechnology. Dimensionality strongly affects these properties and has to be correctly…
A seemingly anomalous enhancement of electron mobility in strained silicon inversion layers at high sheet densities has exposed a conspicuous gap between device physics theory and experiment in recent years. We show that the root of this…
Oxygen vacancies at the SnO2(110) and (101) surface and subsurface sites have been studied in the framework of density functional theory by using both all-electron Gaussian and pseudopotential plane-wave methods. The all-electron…
Evidence of curvature effects on the interaction and binding of silver clusters on folded graphitic surfaces has been shown from both experiment and theory. Density Functional Theory (DFT) calculations within the local density and…
A detailed comparison is presented of the temperature dependence of the conductivity of dilute, strongly interacting electrons in two-dimensional silicon inversion layers in the metallic regime in the presence and in the absence of a…