相关论文: Atomic Order in Non-Equilibrium Silicon-Germanium-…
High-entropy alloys (HEAs), which have been intensely studied due to their excellent mechanical properties, generally refer to alloys with multiple equimolar or nearly equimolar elements. According to this definition, Si-Ge-Sn alloys with…
Two decades after its introduction, laser-assisted Atom Probe Tomography (La-APT) has demonstrated a unique potential for the study of the 3D distribution of atomic species in semiconductor materials and devices, and in a growing list of…
The technological performances of metallic compounds are largely influenced by atomic ordering. Although there is a general consensus that successful theories of metallic systems should account for the quantum nature of the electronic glue,…
Applying the approximate DFT-1/2 quasiparticle scheme, band structure unfolding, and generalized quasichemical approximation to describe chemical and structural disorder, we investigate the electronic structure of Bi$_{1-x}$Sb$_x$ alloys…
Nearest and higher neighbor distances as well as bond length distributions (static and thermal) of the In_xGa_(1-x)As (0<x<1) semiconductor alloys have been obtained from high real-space resolution atomic pair distribution functions (PDFs).…
We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…
Hyperfine structures of the triplet $n^3S-$states in the four-electron Be-atom(s) and Be-like ions are considered. It is shown that to determine the hyperfine structure splitting in such atomic systems one needs to know the triplet electron…
A group symmetry analysis of the low lying levels of the spin-1/2 kagom\'e Heisenberg antiferromagnet is performed for small samples up to N=27. This approach allows to follow the effect of quantum fluctuations when the sample size…
Grain boundaries are dominant imperfections in nanocrystalline materials that form a complex 3-dimensional (3D) network. Solute segregation to grain boundaries is strongly coupled to the grain boundary character, which governs the stability…
Interstitial atoms are ubiquitous in solids and they are widely incorporated into materials to tune their lattice structure, electronic transportation, and mechanical properties. Because the distribution of interstitial atoms in matrix…
Graph convolutional neural networks (GCNNs) have become a machine learning workhorse for screening the chemical space of crystalline materials in fields such as catalysis and energy storage, by predicting properties from structures.…
Local, or short-range, order in disordered alloys is an important and exciting phenomenon which is quantified in electron, X-ray and neutron scattering experiments. It is discussed in many excellent reviews and books, as well as in the…
The structure of single atoms in real space is investigated by scanning tunneling microscopy. Very high resolution is possible by a dramatic reduction of the tip-sample distance. The instabilities which are normally encountered when using…
Frustrated quasidoublets without time-reversal symmetry can host highly unconventional magnetic structures with continuously distributed order parameters even in a single-phase crystal. Here, we report the comprehensive thermodynamic and…
Ge$_{1-x}$Sn$_{x}$ alloys are a promising candidate material to realise direct-gap group-IV semiconductors for applications in Si-compatible electronic and photonic devices. Here, we present a combined theoretical and experimental analysis…
Disorder in high entropy alloys, arising from the random distribution of multiple elements, plays a crucial role in their novel properties desirable for various advanced engineering applications. We investigate the role of compositional and…
We analyze the stability and magnetic properties of infinite zigzag atomic chains of a large number of late third, fourth and fifth-row transition metal atoms, as well as of the Group IV elements Si, Ge, Sn and Pb. We find that zigzag…
We study hydrogen-like atoms in N=1 supersymmetric quantum electrodynamics with an electronic and a muonic family. These atoms are bound states of an anti-muon and an electron or their superpartners. The exchange of a photino converts…
New structure data for the high-temperature diluted magnetic semiconductor Si:Mn, synthesized by laser method are presented. The higher resolution transmission electron microscopy and diffraction was applied in two crystal directions of…
The thermodynamic properties of Bi-Sn were studied at 600 and 900K using a quasi-lattice theory. After successful fitting of Gibbs free energies of mixing and thermodynamic activities, the fitting parameters were used to investigate the…