Related papers: First-principles study on electron field emission …
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…
A computationally efficient Green's function approach is developed to evaluate the optical properties of nanostructures using a GW formalism applied on top of a tight-binding and mean-field Hubbard model. The use of the GW approximation…
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…
The theories of field electron emission from perfectly planar and smooth canonical surfaces are well understood, but they are not suitable for describing emission from rough, irregular surfaces arising in modern nanoscale electron sources.…
Electron transport properties in nanostructures can be modeled, for example, by using the semiclassical Wigner formalism or the quantum mechanical Green's functions formalism. We compare the performance and the results of these methods in…
We report the inclusion of electron-electron correlation in the calculation of transport properties within an ab initio scheme. A key step is the reformulation of Landauer's approach in terms of an effective transmittance for the…
We present the first-principles quantization of a damped scalar field within the framework of classical action principle of non-conservative systems using doubled dynamical variables. We consider a non-conservative potential term…
Access to magnetic excitation spectra of single atoms deposited on surfaces is nowadays possible by means of low-temperature inelastic scanning tunneling spectroscopy. We present a first-principles method for the calculation of inelastic…
Understanding of the electroluminescence (EL) mechanism in optoelectronic devices is important for further optimization of their efficiency and effectiveness. Here, a quantum mechanical approach is formulated for modeling EL processes in…
Field-emission of electrons underlies major advances in science and technology, ranging from imaging the atomic-scale structure of matter to signal processing at ever-higher frequencies. The advancement of these applications to their…
The electronic structure of the ferroelectric crystal, NaNO$_2$, is studied by means of first-principles, local density calculations. Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA)…
We study theoretically the electronic structure, transport and optical properties for a zigzag single-wall carbon nanotube connected to two normal conductor leads under the irradiation of an external electromagnetic field at low…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
Owing to their distinct properties, carbon nanotubes (CNTs) have emerged as promising candidate for field emission devices. It has been found experimentally that the results related to the field emission performance show variability. The…
The field emission of crystalline AAA graphite is studied within a simple analytical approach with account of the exact dispersion relation near the Fermi level. The emission current is calculated for two crystal orientations with respect…
The Loewner equation (LE) is used to obtain conformal mappings that lead to exact and analytical expressions for several electrostatic properties of realistic quasi-unidimensional nanoelectromechanical systems (NEMS). The LE approach also…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
A setup for studying the influence of external electric fields on dynamic surface processes is described. Spatially-extended homogeneous electric fields are realized by applying a DC voltage in between a planar electrode and a metallic…
Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides…