相关论文: Exploring and machine learning structural instabil…

Phonon frequencies at {\Gamma},X,M,R-points of Brilloin zone in cubic phase of Ba(Ti,Zr,Hf)O3 were first time calculated by frozen phonon method using density functional theory (DFT) with hybrid exchange correlation functional PBE0. The…

In the quest for stable 2D arsenic phases, four different structures have been recently claimed to be stable. We show that, due to phonon contributions, the relative stability of those structures differs from previous reports and depends…

Honeycomb structure has been frequently observed in two-dimensional (2D) materials. CuAu in the buckled honeycomb (BHC) structure has been synthesized recently, which is the first case of 2D intermetallic compounds. Here, the dynamical…

CdZnTe-based detectors are highly valued because of their high spectral resolution, which is an essential feature for nuclear medical imaging. However, this resolution is compromised when there are substantial defects in the CdZnTe…

We use a generative neural network model to create thousands of new, one-dimensional materials. The model is trained using 508 stable one-dimensional materials from the Computational 1D Materials Database (C1DB) database. More than 500 of…

The temperature-induced orthorhombic to cubic phase transition in Li2C2 is a prototypical example of a solid to solid phase transformation between an ordered phase, which is well described within the phonon theory, and a dynamically…

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…

This work presents a fast and scalable approach for predicting surface stability and equilibrium crystal morphology in ionic materials using electrostatic analysis. The method constructs stoichiometric slab terminations and evaluates their…

We theoretically studied the phonon properties of the triangular-, stripe- and honeycomb-type electronic crystals recently found in two-dimensional semiconductor moir\'e patterns. By analyzing the phonon dispersions, we found the…

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…

Crystal Structure Prediction (CSP) aims to discover solid crystalline materials by optimizing periodic arrangements of atoms, ions or molecules. CSP takes weeks of supercomputer time because of slow energy minimizations for millions of…

Predicting phase stabilities of crystal polymorphs is central to computational materials science and chemistry. Such predictions are challenging because they first require searching for potential energy minima and then performing arduous…

Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…

The recently developed information-theoretic approach to crystallographic symmetry classifications and quantifications in two dimensions (2D) from digital transmission electron and scanning probe microscope images is adapted for the…

The classifications approaches for the crystallographic symmetries of patterns that are more or less periodic in two dimensions are critically reviewed and their relative performance qualitatively evaluated. The information theory based…

We investigate the stability, the dynamical properties and melting of a two-dimensional (2D) Wigner crystal (WC) of classical Coulombic particles in a bi-layer structure. Compared to the single-layer WC, this system shows a rich phase…

Accurate crystal structure prediction (CSP) requires accounting for finite-temperature and nuclear quantum effects, yet first-principles evaluation of the free energy surface (FES) remains prohibitive for high-throughput searches. We…

Quantum information science (QIS), encompassing technologies such as quantum computing, sensing, and communication, relies on the development and manipulation of quantum bits (qubits). Recently, two-dimensional (2D) materials --…

Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…

Static disorder in a 3D crystal degrades the ideal ballistic dynamics until it produces a localized regime. This Metal-Insulator Transition is often preceded by coherent diffusion. By studying three paradigmatic 1D models, namely the…