Related papers: Non-substitutional single-atom defects in the Ge_(…

Increasing attention is being paid to $\alpha$$_2$ Ti$_3$(Al,Sn) precipitation from the $\alpha$ phase of titanium alloys owing to its effect on slip band formation, localisation and the implications for fatigue performance in jet engine…

We report a molecular dynamics simulation of selenium, described by a three-body interaction. The temperatures T_g and T_c and the structural properties are in agreement with experiment. The mean nearest neighbor coordination number is 2.1.…

Atomic scale computer simulations using density functional theory were used to investigate the behaviour of tin in the tetragonal phase oxide layer on Zr-based alloys. The $Sn_{Zr}^{\times}$ site defect was shown to be dominant across most…

Sn(1-x)In(x)Te is a possible candidate for topological superconductivity. Previous work has shown that substitution of In for Sn in the topological crystalline insulator SnTe results in superconductivity, with the transition temperature,…

High entropy alloys (HEAs) are multicomponent compounds whose high configurational entropy allows them to solidify into a single phase, with a simple crystal lattice structure. Some HEA's exhibit desirable properties, such as high specific…

Technological applications of novel metastable materials are frequently inhibited by abundant defects residing in these materials. Using first-principles methods we investigate the point defect thermodynamics and phase segregation in the…

$\text{Ge}_{1-y}\text{Sn}_y$ alloys with compositions in the 0.15 < $y$ < 0.30 range have been grown directly on Si substrates using a chemical vapor deposition approach that allows for growth temperatures as high as 290 $^{\circ}$C. The…

The semiconducting behaviour and optoelectronic response of gallium nitride is governed by point defect processes, which, despite many years of research, remain poorly understood. The key difficulty in the description of the dominant…

Rutile GeO2 is an emerging ultra-wide band gap semiconductor (UWBG) that has demonstrated excellent potential for applications in power electronic devices. Alloys of rutile SnO2, a well-established UWBG semiconducting oxide, with GeO2 are…

Temperature-dependent electronic and magnetic properties are reported for a Z2 topological metal single-crystalline nickel-deficient NiV$_2$Se$_4$. It is found to crystallize in the monoclinic Cr3S4 structure type with space group I2=m.…

Vertical $pn$ heterojunction diodes were prepared by plasma-assisted molecular beam epitaxy of unintentionally-doped $p$-type SnO layers with hole concentrations ranging from $p=10^{18}$ to $10^{19}$cm$^{-3}$ on unintentionally-doped…

In this work we present an experimental study of structure and phase stability in ternary Cu-Sn-In alloys around 55 at.% Cu in the temperature range 100^{\circ}C < T < 550^{\circ}C. We have followed in real-time the sequence of phase…

We have calculated formation enthalpies, band gaps, and natural band alignment for $\rm MgO_{1-x}S_{x}$ alloys by first principles calculation based on density functional theory. The calculated formation enthalpies show that the $\rm…

SnxSey crystalline compounds consisting of Sn and Se atoms of varying composition are systematically investigated at pressures from 0 to 100 GPa using the first-principles evolutionary crystal structure search method based on density…

High-performing thermoelectric materials such as Zn$_4$Sb$_3$ and clathrates have atomic disorder as the root to their favorable properties. This makes it extremely difficult to understand and model their properties at a quantitative level,…

We report scanning tunneling microscopy observations of Ge deposited on the Si(111)-7x7 surface for a sequence of sub-monolayer coverages. We demonstrate that Ge atoms replace so-called Si adatoms. Initially, the replacements are random,…

Kinetics of homogeneous nucleation and growth of copper precipitates under electron irradiation of Fe_{1-x}Cu_x alloys at concentrations x from 0.06 at.% to 0.4 at.% and temperatures T from 290 to 450C is studied using the kinetic Monte…

Concentrated solid--solution alloys (CSAs) in single--phase form have recently garnered considerable attention owing to their potential for exceptional irradiation resistance. This computational study delves into the intricate interplay of…

Electrical and thermal transport properties of disordered materials have long been of both theoretical interest and engineering importance. As a new class of materials with an intrinsic compositional disorder, high/medium-entropy alloys…

The electronic structure of a cubic $\mathcal{T}$-symmetric Weyl semimetal is analysed in the presence of atomic-sized vacancy defects. Isolated vacancies are shown to generate nodal bound states with $r^{{\scriptscriptstyle -2}}$…