Related papers: Ab-initio tiling and atomic structure for decagona…
The structure and thermodynamic properties of Ti$_x$(HfNbTaZr)$_{(1-x)/4}$ from Refractory High Entropy multicomponent Alloys to pure titanium are investigated employing comprehensive MCSQS realizations of the disordered atomic structure…
For layered materials, the interlayer stacking is a critical degree of freedom tuning electronic properties, while its microscopic characterization faces great challenges. The transition-metal dichalcogenide 1T-TaS$_2$ represents a novel…
Stacking of two-dimensional (2D) materials has emerged as a facile strategy for realising exotic quantum states of matter and engineering electronic properties. Yet, developments beyond the proof-of-principle level are impeded by the vast…
We study the electronic structure of quasicrystals composed of incommensurate stacks of atomic layers. We consider two systems: a pair of square lattices with a relative twist angle of $\theta=45^\circ$ and a pair of hexagonal lattices with…
The structural, electronic and dynamical properties of a group of 2D germanium-based compounds, including GeC, GeN, GeO, GeSi, GeS, GeSe, and germanene, are investigated by employing first-principles calculations. The most stable structure…
One of the main material properties altered by rare earth additions in magnesium alloys is texture, which can be specifically adjusted to enhance ductility and formability. The current study aims at illuminating the texture selection…
Based on Monte-Carlo simulations, the stable magnetization configurations of an antiferromagnet on a quasiperiodic tiling are derived theoretically. The exchange coupling is assumed to decrease exponentially with the distance between…
Magic angle twisted bilayer graphene (MATBG) hosts narrow moir\'e bands with meV-scale energy splittings, making its correlated phases sensitive to both material parameters and modeling choices in low-energy downfolding. We develop an ab…
We present a detailed quantum mechanical non empirical DFT investigation of the energy-optimized geometries, phase stabilities and electronic properties of bulk Pt3N, PtN and PtN2 in a set of twenty different crystal structures. Structural…
The ground state structures of the A$_x$B$_{1-x}$C wurtzite (WZ) alloys with $x=$0.25, 0.5, and 0.75 are revealed by a ground state search using the valence-force field model and density-functional theory total energy calculations. It is…
New equiatomic nickel germanides MgNiGe, SrNiGe, and BaNiGe have been synthesized from the elements in sealed tantalum tubes using a high-frequency furnace. The compounds were investigated by X-ray diffraction both on powders and single…
We calculate the cohesive energies of Fe-based glass-forming alloys in the B-Fe-Y-Zr quaternary system. Our {\it ab-initio} calculations fully relax atomic positions and lattice parameters yielding enthalpies of mixing at T=0K. We examine…
Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys like quasicrystals, however,…
In this work we used $\textit{ab-initio}$ random structure searching (AIRSS) to carry out a systematic search for crystalline Na-Ge materials at both 0 and 10 GPa. The high-throughput structural relaxations were accelerated using a…
The investigation of devitrification in thermally annealed nanodimensional glassy alloy thin films provides a comprehensive understanding of their thermal stability, which can be used to explore potential applications. The amorphous to…
We study the thermodynamic stability at low temperatures of a series of alkali metal/zinc double-cation borohydrides, including LiZn(BH$_4$)$_3$, LiZn$_2$(BH$_4$)$_5$, NaZn(BH$_4$)$_3$, NaZn$_2$(BH$_4$)$_5$, KZn(BH$_4$)$_3$, and…
A combination of classical density-functional theory and thermodynamic perturbation theory is applied to a survey of finite-temperature trends in the relative stabilities of one-component crystals and quasicrystals interacting via effective…
The putative ground-state structures of 13-atom Cu and Ag clusters have been studied using ${\it ab \: initio}$ molecular-dynamics (AIMD) simulations based on the density-functional theory (DFT). An ensemble of low-energy configurations,…
Layered, hexagonal crystal structures, like zeta and eta phases, play an important role in ultra-high temperature ceramics, often significantly increasing toughness of carbide composites. Despite their importance open questions remain about…
We review our Al adsorption experiments on the tenfold-symmetry surface of the decagonal Al-Co-Ni quasicrystal and present computational simulations of adsorption on a structural model based on a fundamental Al-Co cluster with 20 \AA…