相关论文: Prediction of Chlorine and Fluorine Crystal Struct…
Structural chirality plays an important role in solid state physics and leads to a variety of novel physics. The feasibility of probing structural chirality of crystals using high harmonic generation in solids is explored in this work.…
Crystalline materials are widely used in technological applications, yet their discovery remains a significant challenge. As their properties are driven by structure, crystal structure prediction (CSP) methods play a central role in…
Ferromagnets crystallizing in structures described by chiral cubic space groups, including compounds with the B20 or $\beta$-Mn structures, are known to host long-period chiral spin textures such as skyrmion lattices. These spin textures…
We propose a new method to probe for variations in the fine structure constant alpha using clusters of galaxies, opening up a window on a new redshift range for such constraints. Hot clusters shine in the X-ray mainly due to bremsstrahlung,…
The crystal structure of the recently discovered heavy-fermion (HF) superconductor CeCoIn5 (Tc = 2.3 K) has been determined by high-resolution neutron powder diffraction. It is tetragonal (space group P4/mmm), with lattice parameters a =…
Recent advances in deep learning generative models (GMs) have created high capabilities in accessing and assessing complex high-dimensional data, allowing superior efficiency in navigating vast material configuration space in search of…
The orthorhombic crystal structure of the novel molecular-inorganic polymer $\mathrm{K_{2}SeO_{4}\cdot H_{2}SeO_{3}}$ was elucidated using single-crystal X-ray diffraction with MoK$\alpha$ radiation ($\lambda$= 0.71073 {\AA}), performed at…
It is well known that pressure causes profound changes in the properties of atoms and chemical bonding, leading to the formation of many unusual materials. Here we systematically explore all stable calcium carbides at pressures from ambient…
Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale simulations renders them unsuitable for simple human visual…
In this work, accurate calculations of standard enthalpies of formation of chlorine fluorides (ClF$_n$, n=1--7; Cl$_2$F and Cl$_3$F$_2$) were performed through the isodesmic reactions scheme. It is argued that, for many chlorine fluorides,…
We carried out high-pressure resistivity and Hall-effect measurements in single crystals of CdTe and ZnTe up to 12 GPa. Slight changes of transport parameters in the zincblende phase of CdTe are consitent with the shallow character of donor…
Crystalline materials, with symmetrical and periodic structures, exhibit a wide spectrum of properties and have been widely used in numerous applications across electronics, energy, and beyond. For crystalline materials discovery,…
Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…
Following the idea that hydrogen-rich compounds might be high-T$_c$ superconductors at high pressures, and the very recent breakthrough in predicting and synthesizing hydrogen sulfide with record-high T$_c$ = 203 K, ab initio evolutionary…
Crystal structure prediction (CSP) has emerged as one of the most important approaches for discovering new materials. CSP algorithms based on evolutionary algorithms and particle swarm optimization have discovered a great number of new…
Through extensive molecular simulations we determine a phase diagram of attractive, flexible polymer chains in two and three dimensions. A surprisingly rich collection of distinct crystal morphologies appear, which can be finely tuned…
In this work, global search for crystal structures of ternary Mg-Sc-H hydrides (Mg$_x$Sc$_y$H$_z$) under high pressure ($100 \le P \le 200$ GPa) were performed using the evolutionary algorithm and first-principles calculations. Based on…
We have determined the crystal structures and superconducting transition temperatures of La1.48Nd0.4Sr0.12CuO4 under nearly hydrostatic pressures in diamond anvil cells to 5.0 GPa and 19.0 GPa, respectively. Synchrotron x-ray powder…
A fundamental challenge in materials design is linking building block attributes to crystal structure. Addressing this challenge is particularly difficult for systems that exhibit emergent order, such as entropy-stabilized colloidal…
A study has been performed using a crystal plasticity based finite element method to understand the effect of various stress states and crystal orientations with respect to loading direction for FCC single crystals in both hydrogenated and…