Related papers: General atomistic approach for modeling metal-semi…
A significant hurdle in developing high-performance semiconductor quantum technologies utilizing deep defects is related to charge dynamics. Unfortunately, progress in modeling their charge dynamics has been hindered over recent decades due…
We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results…
We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium…
The mechanism determining the band alignment of the amorphous/crystalline Si heterostructures is addressed with direct atomistic simulations of the interface performed using a hierarchical combination of various computational schemes…
The electrostatic gating effects on molecular transistors are investigated using the density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) method. When molecular energy levels are away from the Fermi…
A computational approach for predictive simulations of the nanoscale morphology in the early steps of the formation of the interface between metals and organic molecular semiconductors is presented. Despite the relevance of the…
The ballistic spin-filter effect from a ferromagnetic metal into a semiconductor has theoretically been studied with an intention of detecting the spin polarizability of density of states in FM layer at a higher energy level. The physical…
In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…
Density functional theory calculations of electronic transport based on local exchange and correlation functionals contain self-interaction errors. These originate from the interaction of an electron with the potential generated by itself…
Many nanoelectronic devices rely on thin dielectric barriers through which electrons tunnel. For instance, aluminium oxide barriers are used as Josephson junctions in superconducting electronics. The reproducibility and drift of circuit…
Interactions between negatively charged aluminosilicate species and positively charged metal cations are critical to many important engineering processes and applications, including sustainable cements and aluminosilicate glasses. In an…
We show that when a molecular junction is under an external bias, its properties can not be uniquely determined by the total electron density in the same manner as the density functional theory (DFT) for ground state (GS) properties. In…
We demonstrate on the basis of ab initio simulations how passivated semiconductor surfaces can be exploited to study bulklike interaction properties and wave functions of magnetic impurities on the atomic scale with conventional and…
Reporting extensions of a recently developed approach to density functional theory with correct long-range be-havior (Phys. Rev. Lett. 94, 043002 (2005)). The central quantities are a splitting functional gamma[n] and a complementary…
The band alignment of semiconductor-metal interfaces plays a vital role in modern electronics, but remains difficult to predict theoretically and measure experimentally. For interfaces with strong band bending a main difficulty originates…
We present a combined theoretical approach to study the nonequilibrium transport properties of nanoscale systems coupled to metallic electrodes and exhibiting strong electron-phonon interactions. We use the Keldysh Green function formalism…
A surface-adsorbed molecule is contacted with the tip of a scanning tunneling microscope (STM) at a pre-defined atom. On tip retraction, the molecule is peeled off the surface. During this experiment, a two-dimensional differential…
We present semiclassical approximations to Green's functions of multidimensional systems, extending Gutzwiller's work to the classically forbidden region. Based on steepest-descent integrals over these functions, we derive an instanton…
Materials engineering using atomistic modeling is an essential tool for the development of qubits and quantum sensors. Traditional density-functional theory (DFT) does however not adequately capture the complete physics involved, including…
Density functional theory calculations have been performed to study the structures and energetics of coherent and semicoherent TiC/Fe interfaces. A systematic method for determining the interfacial energy for the semicoherent interface with…