Related papers: General atomistic approach for modeling metal-semi…
The investigation of the properties of metal-semiconductor interfaces has gained significant attention due to the unique features that emerge from the combination of both metal and semiconductor attributes. In this report, the magnetic…
While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…
Point contacts provide simple connections between macroscopic particle reservoirs. In electric circuits, strong links between metals, semiconductors or superconductors have applications for fundamental condensed-matter physics as well as…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
Molecular electronic devices are the upmost destiny of the miniaturization trend of electronic components. Although not yet reproducible on large scale, molecular devices are since recently subject of intense studies both experimentally and…
We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a…
The thermal interface conductance between Al and Si was simulated by a non-equilibrium molecular dynamics method. In the simulations, the coupling between electrons and phonons in Al are considered by using a stochastic force. The results…
A microscopic theory of the transport properties of quantum point contacts giving a unified description of the normal conductor- superconductor (N-S) and superconductor-superconductor (S-S) cases is presented. It is based on a model…
Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…
A key issue in the development of high-performance semiconductor devices is the ability to properly measure active dopants at the nanometer scale. 4D scanning transmission electron microscopy and off-axis electron holography have opened up…
We theoretically explore the influence of end-group chemistry (bond stiffness and mass) on the interfacial thermal conductance at a gold-alkane interface. We accomplish this using the Non-Equilibrium Green's Function (NEGF) coupled with…
Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with…
The electronic and magnetic properties of the interfaces between the half-metallic Heusler alloys NiMnSb, NiMnSi and MgO have been investigated using first-principles density-functional calculations with projector augmented wave potentials…
In this paper we review the latest achievements of density functional theory in understanding the physics of diluted magnetic semiconductors. We focus on transition metal doped III-V semiconductors, which show spontaneous ferromagnetic…
Defects which appear in heterostructure junctions involving topological insulators are sources of gapless modes governing the low energy properties of the systems, as recently elucidated by Teo and Kane [Physical Review B82, 115120 (2010)].…
We present a cluster-based density-functional approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters…
Organic dopants are frequently used to surface-dope inorganic semiconductors. The resulted hybrid inorganic-organic materials have a crucial role in advanced functional materials and semiconductor devices. In this article, we study charge…
We discuss theoretical approaches to nonlinear optical spectroscopy of molecular junctions. Optical response functions are derived in the form convenient for implementation of Green function techniques, and their expressions in terms of…
Silicon has long been synonymous with semiconductor technology. This unique role is due largely to the remarkable properties of the Si-SiO_2 interface, especially the (001)-oriented interface used in most devices. Although Si is crystalline…
The impact of junction transparency in driving phase-coherent charge transfer across diffusive semiconductor-superconductor junctions is demonstrated. We present conductivity data for a set of Nb-InAs junctions differing only in interface…