Related papers: Controlling the TiN electrode work function at the…
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…
Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials Li$_x$Mn$_2$O$_4$…
Solid-state devices can be fabricated at the atomic scale, with applications ranging from classical logic to current standards and quantum technologies. While it is very desirable to probe these devices and the quantum states they host at…
Boosted by the relentless increase of available computational resources, high-throughput calculations based on first principles methods have become a powerful tool to screen a huge range of materials. The backbone of these studies are…
Pitting corrosion is a much-studied and technologically relevant subject. However, the fundamental mechanisms responsible for the breakdown of the passivating oxide layer are still subjects of debate. Chloride anions are known to accelerate…
The remarkable properties of silicon have made it the central material for the fabrication of current microelectronic devices. Silicon's fundamental properties also make it an attractive option for the development of devices for spintronics…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
Charge or spin-qubits can be realized by using gate-defined quantum dots (QDs) in semiconductors in a similar fashion to the processes used in CMOS for conventional field-effect transistors or more recent fin FET technology. However, to…
Halide perovskites have been extensively studied as materials of interest for optoelectronic applications. There is a major emphasis on ways to tailor the stability, defect behavior, electronic band structure, and optical absorption in…
We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous…
In its most general form, the atom chip is a device in which neutral or charged particles are positioned in an isolating environment such as vacuum (or even a carbon solid state lattice) near the chip surface. The chip may then be used to…
Amorphous alumina is employed ubiquitously as a high-dielectric-constant material in electronics, and its thermal-transport properties are of key relevance for heat management in electronic chips and devices. Experiments show that the…
Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the {\alpha}-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions.…
Thin-film transistors (TFTs) represent a wide-spread tool to determine the charge-carrier mobility of materials. Mobilities and further transistor parameters like contact resistances are commonly extracted from the electrical…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
Non-volatile memory devices have received a lot of interest in both industry and academia in the last decade. Transition metal oxide-based memories offer potential applications as universal memory and artificial synapses. Here we focus on…
The work function is the parameter of greatest interest in many technological applications involving charge exchange mechanisms at the interface. The possibility to produce samples with a controlled work function is then particularly…
Although transition-metal nitrides have been widely applied for several decades, experimental investigations of their high-resolution electronic band structures are rare due to the lack of high-quality single-crystalline samples. Here, we…
In this work we present theoretical calculations and analysis of the vibronic structure of the spin-triplet optical transition in diamond nitrogen-vacancy centres. The electronic structure of the defect is described using accurate…
Controlling the motion of macroscopic oscillators in the quantum regime has been the subject of intense research in recent decades. In this direction, opto-mechanical systems, where the motion of micro-objects is strongly coupled with laser…