Related papers: Motif based high-throughput structure prediction o…
Modern compound prediction methods can efficiently screen large numbers of crystal structure phases and direct the experimental search for new materials. One of the most challenging problems in alloy theory is the identification of stable…
Twisted hexagonal boron nitride (thBN) exhibits emergent ferroelectricity due to the formation of moir\'e superlattices with alternating AB and BA domains. These domains possess electric dipoles, leading to a periodic electrostatic…
Monolayer MoTe2 exhibits a variety of derivative structural phases and associated novel electronic properties that enable a wealth of potential applications in future electronic and optoelectronic devices. However, a comprehensive study…
Two-dimensional materials (2DM) have attracted much interest due to their distinct optical, electronic, and catalytic properties. These properties can be by tuned a range of methods including substitutional doping or, as recently…
We investigate the superconductivity of carbon compounds with a sodalite structure, which are similar to hydrogen compounds showing the high-temperature superconductivity. A systematic analysis by first-principles calculations is carried…
Transition metal dichalcogenides (TMD) are currently among the most interesting two-dimensional (2D) materials due to their outstanding properties. MoTe2 involves attractive polymorphic TMD crystals which can exist in three different 2D…
We perform a large scale study of conventional superconducting materials using a machine-learning accelerated high-throughput workflow. We start by creating a comprehensive dataset of around 7000 electron-phonon calculations performed with…
Computational screening in heterogeneous catalysis relies increasingly on machine learning models for predicting key input parameters due to the high cost of computing these directly using first-principles methods. This becomes especially…
The predicted formation of moire superlattices leading to confined excitonic states in heterostructures formed by stacking two lattice mismatched transition metal dichalcogenide (TMD) monolayers was recently experimentally confirmed. Such…
The structure and physical properties of the Zr-stabilized, nonstoichiometric molybdenum diboride superconductor are reported. Good quality material of the diboride structure type can only be obtained by partial substitution of Zr for Mo,…
We report on the synthesis and on basic superconducting properties of a completely new Mo_2Re_3B ternary boride. The crystal structure of the Mo_2Re_3B compound is characterised by Pmmm space group and the cell parameters: a=11.626 A,…
Recent renewal of the highest transition temperature in a conventional superconductor of the sulfer hydride attracts much attention to exploring simple compounds with the lighter elements, situated in unconventional conditions. We report…
Structural moir\'e superstructures arising from two competing lattices may lead to unexpected electronic behavior, such as superconductivity or Mottness. Most investigated moir\'e heterostructures are based on van der Waals (vdW) materials,…
Layers of two-dimensional materials stacked with a small twist-angle give rise to beating periodic patterns on a scale much larger than the original lattice, referred to as a moir\'e superlattice. When the stacking involves more than two…
The recent discovery of the spin supersolid candidate Na$_2$BaCo(PO$_4$)$_2$ stimulates numerous research interest on the triangular-lattice transition-metal phosphates. Here we report a comprehensive study on the structural, magnetic and…
Polynomial machine learning potentials (MLPs) based on polynomial rotational invariants have been systematically developed for various systems and applied to efficiently predict crystal structures. In this study, we propose a robust…
The exploration of superconductivity in low-dimensional materials has attracted intensive attention for decades. Based on first-principles electronic structure calculations, we have systematically investigated the electronic and…
We report a previously unknown monolayer borophene allotrope and we call it super-B with a flat structure based on the ab initio calculations. It has good thermal, dynamical, and mechanical stability compared with many other typical…
The discovery of intrinsic magnetic topological order in $\rm MnBi_2Te_4$ has invigorated the search for materials with coexisting magnetic and topological phases. These multi-order quantum materials are expected to exhibit new topological…
The existence of two novel hybrid two-dimensional (2D) monolayers, 2D B3C2P3 and 2D B2C4P2, has been predicted based on the density functional theory calculations. It has been shown that these materials possess structural and thermodynamic…