Related papers: Extrinsic point defects in aluminum antimonide
In this paper we examine the electronic and geometrical structure of impurity-vacancy complexes in Si and Ge. Already Watkins suggested that in Si the pairing of Sn with the vacancy produces a complex with the Sn-atom at the bond center and…
In modern Nb3Sn wires there is a fundamental compromise to be made between optimizing the intrinsic properties associated with the superfluid density in the A15 phase (e.g. Tc, Hc, Hc2, all of which are composition dependent), maximizing…
TThe effects of alloying elements on diffusion pathways and migration energies of interstitial carbon in austenite (f.c.c.) and ferrite (b.c.c.) are studied using density functional theory first-principles calculations. The binding energies…
The abundance of Sodium (Na), its low-cost, and low reduction potential provide a lucrative inexpensive, safe, and environmentally benign alternative to Lithium Ion Batteries (LIBs). The significant challenges in advancing Sodium Ion…
Impurities are often driven to segregate to grain boundaries, which can significantly alter a material's thermal stability and mechanical behavior. To provide a comprehensive picture of this issue, the influence of a wide variety of common…
Understanding the detailed electronic structure of deep defect states in narrow band-gap semiconductors has been a challenging problem. Recently, self-consistent ab initio calculations within density functional theory (DFT) using supercell…
Using ab initio methods based on the density functional theory, we investigate the segregation and formation energies for various dopants (Si, Be, Zn, Sn), commonly used to obtain p- or ntype conductivity in GaAs and InAs nanowires. The…
Non-magnetic impurities in iron-based superconductors can provide an important tool to understand the pair symmetry and they can influence significantly the transport and the superconducting behaviour. Here, we present a study of the role…
We review the remarkable properties, including superconductivity, charge-density-wave ordering, and metal-insulator transitions, of lead- and potassium-doped barium bismuthate. We discuss some of the early theoretical studies of these…
We perform hybrid density functional calculation to study the energetics, electronic properties, optical transitions, and migration barriers of native defects in CaWO$_4$. Oxygen and calcium vacancies are most likely to form in the absence…
We investigate the origin of the near-ultraviolet visible plasmonic properties of three elemental materials from the p-block: Bi, Sb and Ga, with the aim to achieve and exploit unconventional plasmonic effects beyond those provided by noble…
Halide perovskites are highly promising light-harvesting materials with strong ionic character, enabling in principle the combination of a solar cell and a Li-ion battery in one integrated photo-battery device. Here, we investigate Li ions…
Hydrogen embrittlement (HE) affects all major high-strength structural materials and as such is a major impediment to lightweighting e.g. vehicles and help reduce carbon-emissions and reach net-zero. The high-strength 7xxx series aluminium…
A remarkable progress towards functional ferromagnetic semiconductor materials for spintronics has been achieved in p-type (Ga,Mn)As. Robust hole-mediated ferromagnetism has, however, been observed also in other III-V hosts such as…
Owing high conductivity in microcrystalline thin-films, CsSnI3 perovskite is a promising semiconductor for thermoelectrics and optoelectronics. Rapid oxidation of thin-film and intrinsic lattice strain hinders stabilization of the device…
In this paper, the structural, electronic and magnetic properties of Zinc-blende Ga1-xVxSb compounds, with x from dilute doping situation to extreme doping limiting, were systematically investigated by first-principles calculations. V atoms…
The group IV-VI compound SnSe, with an orthorhombic lattice structure, has recently attracted particular interest due to its unexpectedly low thermal conductivity and high power factor, showing great promise for thermoelectric applications.…
Among the quasi one-dimensional transition metal tetrachalcogenides (MSe$_4$)$_n$I (M=Nb,Ta), the $n=3$ compounds are the only ones not displaying charge density waves. Instead, they show structural transitions with puzzling transport…
The family of multi-layered superconductors derived from the doped topological insulator Bi$_2$Se$_3$ has been found to be unusually robust against non-magnetic disorder. Recent experimental studies have highlighted the fact that the…
We consider an Anderson impurity (A) weakly connected to a superconducting electrode (S) on one side and a superconducting or a normal metal electrode (N) on the other side. A general path integral formalism is developed and the response of…