Related papers: Predicting crystal structures: the Parrinello-Rahm…
Magnetic skyrmions are vortex-like spin textures, which can be manipulated by external stress or pressure via magnetoelastic effects. Here, we present the observation of isostructural phase transition in a biskyrmion host hexagonal MnNiGa…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
In this paper we explain how to set up what is in fact the only possible consistent construction scheme for a Landau theory of high pressure phase transitions that systematically allows to take into account elastic nonlinearities. We also…
Ramp compression experiments characterize high-pressure states of matter at temperatures well below those present in shock compression. However, because temperature is typically not directly measured during ramp compression, it is uncertain…
We use synchrotron x-ray diffraction and electrical transport under pressure to probe both the magnetism and the structure of single crystal NiS2 across its Mott-Hubbard transition. In the insulator, the low-temperature antiferromagnetic…
Predicting which hypothetical inorganic crystals can be experimentally realized remains a central challenge in accelerating materials discovery. SyntheFormer is a positive-unlabeled framework that learns synthesizability directly from…
Manganese, in the a-Mn structure, has been studied using synchrotron powder x-ray diffraction in a diamond anvil cell up to 220 GPa at room temperature combined with density functional calculations (DFT). The experiment reveals an extended…
Layered transition-metal trichalcogenides have become one of the research frontiers as two-dimensional magnets and candidate materials used for phase-change memory devices. Herein we report the high-pressure synchrotron X-ray diffraction…
We report a room-temperature optical reflectivity study performed on [112]-oriented Cd$_3$As$_2$ single crystals over a broad energy range under external pressure up to 10 GPa. The abrupt drop of the band dispersion parameter…
We apply inverse statistical-mechanical methods to find a simple family of optimized isotropic, monotonic pair potentials, under certain constraints, whose ground states for a wide range of pressures is the diamond crystal. These…
Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature.…
The increased time- and length-scale of classical molecular dynamics simulations have led to raw data flows surpassing storage capacities, necessitating on-the-fly integration of structural analysis algorithms. As a result, algorithms must…
In situ studies under severe plastic deformation at high pressures, employing rotational/shear diamond anvil cells (RDAC), have recently gained much interest in the high-pressure community owing to their potential applications in material…
We investigate the driven states of a two-dimensional crystal whose ground state can be tuned through a square-triangular transition. The depinning of such a system from a quenched random background potential occurs via a complex sequence…
The discrete Gaussian model for the surface of a crystal deposited on a disordered substrate is studied by Monte Carlo simulations. A continuous transition is found from a phase with a thermally-induced roughness to a glassy one in which…
We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph singular values reduces the number of features required to…
Crystal structures can be viewed as assemblies of space-filling polyhedra, which play a critical role in determining material properties such as ionic conductivity and dielectric constant. However, most conventional crystal structure…
Structural changes of Li2C2 under pressure were studied by synchrotron x-ray diffraction in a diamond anvil cell under hydrostatic conditions and by using evolutionary search methodology for crystal structure prediction. We show that the…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Among the family of TMDs, ReS2 takes a special position, which crystalizes in a unique distorted low-symmetry structure at ambient conditions. The interlayer interaction in ReS2 is rather weak, thus its bulk properties are similar to that…