Related papers: Finding the stable structures of 2D hexagonal mate…
The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…
We develop an atomistic, nearest-neighbor sp3s* tight-binding Hamiltonian to investigate the electronic structure of dilute bismide alloys of GaP and GaAs. Using this model we calculate that the incorporation of dilute concentrations of Bi…
Graphene on $L1_0$-FePd(001), which has been experimentally studied in recent years, is a heterogeneous interface with a significant lattice symmetry mismatch between the honeycomb structure of graphene and tetragonal alloy surface. In this…
In this work we demonstrate that a free-standing van der Waals heterostructure, usually regarded as a flat object, can exhibit an intrinsic buckled atomic structure resulting from the interaction between two layers with a small lattice…
Crystal structure optimization is fundamental to materials modeling but remains computationally expensive when performed with density-functional theory (DFT). Machine-learning (ML) approaches offer substantial acceleration, yet existing…
We address the problem of predicting the zero-temperature dynamical stability (DS) of a periodic crystal without computing its full phonon band structure. Here we report the evidence that DS can be inferred with good reliability from the…
The electronic band structure of crystals is generally influenced by the periodic arrangement of their constituent atoms. Specifically, the emerging two-dimensional (2D) layered structures have shown different band structures with respect…
A novel organometallic compound 2Dioxane.CuCl2.2H2O has been synthesized and structurally characterized by X-ray crystallography. Magnetic susceptibility and zero-field inelastic neutron scattering have also been used to study its magnetic…
Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of…
Moir\'e superlattices formed in stacks of two or more 2D crystals with similar lattice structures have recently become excellent platforms to reveal new physics in low-dimensional systems. They are, however, highly sensitive to the angle…
In the context of data modeling and comparisons between different fit models, Bayesian analysis calls that model best which has the largest evidence, the prior-weighted integral over model parameters of the likelihood function. Evidence…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than…
The exciting discovery of bi-dimensional systems in condensed matter physics has triggered the search of their photonic analogues. In this letter, we describe a general scheme to reproduce some of the systems ruled by a tight-binding…
This work describes the implementation of a genetic algorithm-based strategy combined with first-principles computations for identifying the structure of the most stable boron 1D structures. We focus our attention on the structure of…
Flat electronic bands enhance electron-electron interactions and give rise to correlated states such as unconventional superconductivity or fractional topological phases. However, most current efforts towards flat-band materials discovery…
Nematic superconductors possess unconventional superconducting order parameters that spontaneously break rotational symmetry of the underlying crystal. In this work we propose a mechanism for nematic superconductivity stabilized by strong…
We present a new model to realize artificial 2D lattices with cold atoms investigating the atomic artificial graphene: a 2D-confined matter wave is scattered by atoms of a second species trapped around the nodes of a honeycomb optical…
The electronic structure of materials is fundamentally governed by their crystal symmetry. While most research on two-dimensional materials has focused on hexagonal lattices, such as graphene, hexagonal boron nitride, and transition metal…
The Fourier approach and theories of space groups and color symmetries are used to systematically generate and compare bicontinuous cubic structures in the framework of a Ginzburg-Landau model for ternary amphiphilic systems. Both single…