Related papers: Symmetry Relation Database and Its Application to …
Previous and present "academic" research aiming at atomic scale understanding is mainly concerned with the study of individual molecular processes possibly underlying materials science applications. Appealing properties of an individual…
We develop a materials descriptor based on the electronic density of states and investigate the similarity of materials based on it. As an application example, we study the Computational 2D Materials Database that hosts thousands of…
Two-dimensional (2D) topological materials (TMs) have attracted tremendous attention due to the promise of revolutionary devices with non-dissipative electric or spin currents. Unfortunately, the scarcity of 2D TMs holds back the…
Crystal structure modeling with graph neural networks is essential for various applications in materials informatics, and capturing SE(3)-invariant geometric features is a fundamental requirement for these networks. A straightforward…
Characterizing crystal structures and interfaces down to the atomic level is an important step for designing advanced materials. Modern electron microscopy routinely achieves atomic resolution and is capable to resolve complex arrangements…
Measuring similarities/dissimilarities between atomic structures is important for the exploration of potential energy landscapes. However, the cell vectors together with the coordinates of the atoms, which are generally used to describe…
The question of whether one can systematically identify (previously unknown) ferroelectric phases of a given material is addressed, taking hafnia (HfO$_2$) as an example. Low free energy phases at various pressures and temperatures are…
Hafnium dioxide (HfO2) is a promising ferroelectric (FE) material for achieving high-density nonvolatile memory and neuromorphic computing, due to its compatibility with the mainstream integrated circuit technology and the surprisingly…
Contemporary materials science research is heavily conducted in silico, involving massive simulations of the atomic-scale evolution of materials. Cataloging basic patterns in the atomic displacements is key to understanding and predicting…
Identification of crystal structures is a crucial stage in the exploration of novel functional materials. This procedure is usually time-consuming and can be false-positive or false-negative. This necessitates a significant level of expert…
We propose a novel representation of crystalline materials named orbital-field matrix (OFM) based on the distribution of valence shell electrons. We demonstrate that this new representation can be highly useful in mining material data. Our…
A new method of accessing information on the symmetry free energy from yields of fragments produced in Fermi-energy heavy-ion collisions is proposed. Furthermore, by means of quantum fluctuation analysis techniques, correlations between…
We discuss several pairing-related phenomena in nuclear systems, ranging from superfluidity in neutron stars to the gradual breaking of pairs in finite nuclei. We describe recent experimental evidence that points to a relation between…
Given that observational and numerical climate data are being produced at ever more prodigious rates, increasingly sophisticated and automated analysis techniques have become essential. Deep learning is quickly becoming a standard approach…
Symmetry relations are manifestations of fundamental principles and constitute cornerstones of modern physics. An example are the Onsager relations between coefficients connecting thermodynamic fluxes and forces, central to transport theory…
Pairing symmetry is important to indentify the pairing mechanism. The analysis becomes particularly timely and important for the newly discovered iron-based multi-orbital superconductors. From group theory point of view we classified all…
In this chapter we review recent experimental and theoretical work on various novel superfluid phases in fermion systems, that result from pairing fermions of different species with unequal densities. After briefly reviewing existing…
Two-dimensional transition metal dichalcogenides (TMDs) can adopt one of several possible structures, with the most common being the trigonal prismatic and octahedral symmetry phases. Since the structure determines the electronic…
We study the phase diagram of a two component Fermi system with a weak attractive interaction. Our analysis includes the leading order Hartree energy shifts and pairing correlations at finite temperature and chemical potential difference…
Point defects are ubiquitous in solid-state compounds, dictating many functional properties such as conductivity, catalytic activity and carrier recombination. Over the past decade, the prevalence of metastable defect geometries and their…