相关论文: Exploring and machine learning structural instabil…

We adopt a global optimization method to predict two-dimensional (2D) nanostructures through the particle-swarm optimization (PSO) algorithm. By performing PSO simulations, we predict new stable structures of 2D boron-carbon (B-C) compounds…

Understanding the anharmonic phonon properties of crystal compounds -- such as phonon lifetimes and thermal conductivities -- is essential for investigating and optimizing their thermal transport behaviors. These properties also impact…

Silver-based chalcohalide anti-perovskites (CAP), Ag$_{3}$BC (B = S, Se; C = Cl, Br, I), represent an emerging family of energy materials with intriguing optoelectronic, vibrational and ionic transport properties. However, the structural…

We report the computational discovery of complex, topologically charged, and spectrally stable states in three-dimensional multi-component nonlinear wave systems of nonlinear Schr{\"o}dinger type. While our computations relate to…

Recent results have demonstrated an exceptionally high dielectric constant in the range 200 K-330 K in a crystalline tianium oxide : Rb2Ti2O5. In this article, the possibility of a structural transition giving rise to ferroelectricity is…

Spin waves (magnons) in 2D materials have received increasing interest due to their unique states and potential for tunability. However, many interesting features of these systems, including Dirac points and topological states, occur at…

We investigate two-dimensional (2d) melting in the presence of a one-dimensional (1d) periodic potential as, for example, realized in recent experiments on 2d colloids subjected to two interfering laser beams. The topology of the phase…

Structural search and feature extraction are a central subject in modern materials design, the efficiency of which is currently limited, but can be potentially boosted by machine learning (ML). Here, we develop an ML-based…

Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…

The high mechanical strength and excellent flexibility of 2D materials such as graphene are some of their most important properties [1]. Good flexibility is key for exploiting 2D materials in many emerging technologies, such as wearable…

Crystalline two-dimensional (2D) semiconductors often combine high elasticity and in-plane strength, making them ideal for strain-induced tuning of electronic characteristics, akin to strategies used in silicon electronics. However,…

The mechanical properties of metal-organic frameworks (MOFs) are of high fundamental and also practical relevance. A particularly intriguing technique for determining anisotropic elastic tensors is Brillouin scattering, which so far has…

Atomic structure analysis of crystalline materials is a paramount endeavor in both chemical and material sciences. This sophisticated technique necessitates not only a solid foundation in crystallography but also a profound comprehension of…

High-throughput density functional theory (DFT) calculations allow for a systematic search for conventional superconductors. With the recent interest in two-dimensional (2D) superconductors, we used a high-throughput workflow to screen over…

The graphene-graphite relationship in structural geometry is a basic principle to predict novel two-dimensional (2D) materials. Here, we demonstrate that this is not the case in binary metallic systems. We use the Bayesian optimization…

Crystal structure prediction (CSP) is emerging as a powerful method for the computational design of metal-organic frameworks (MOFs). In this article we employ CSP to perform high-throughput exploration of the crystal energy landscape of…

Global optimization of crystal compositions is a significant yet computationally intensive method to identify stable structures within chemical space. The specific physical properties linked to a three-dimensional atomic arrangement make…

The small atomic mass of boron indicates strong electron-phonon coupling, so it may have a brilliant performance in superconductivity. Recently, a new 2D boride sheet with ordered metal vacancies and surface terminals (Mo4/3B2-x) was…

Modern laboratory techniques like ultrafast laser excitation and shock compression can bring matter into highly nonequilibrium states with complex structural transformation, metallization and dissociation dynamics. To understand and model…

Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semi-empirical model for anharmonic couplings of third and…