Related papers: Linking quantum mechanical features to structural …
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
Layered transition metal dichalcogenides MoTe$_2$ and WTe$_2$ share almost similar lattice constants as well as topological electronic properties except their structural phase transitions. While the former shows a first-order phase…
Structural, elastic, electronic and optical properties of laves phase intermetallic compounds CaRh2 and LaRh2 prototype with MgCu2 are investigated by using the first principle calculations. These calculations stand on density functional…
The energetically optimal position of lattice defects on intrinsically curved surfaces is a complex function of shape parameters. For open surfaces, a simple condition predicts the critical size for which a central disclination yields lower…
Most machine learning models for materials science rely on descriptors based on materials compositions and structures, even though the chemical bond has been proven to be a valuable concept for predicting materials properties. Over the…
As a new class of two-dimensional (2D) materials, 2D covalent organic frameworks (COFs) are proven to possess remarkable electronic and magnetic properties. However, their mechanical behaviours remain almost unexplored. In this work, taking…
Despite the exceptionally high relative sensitivities achieved by luminescent thermometers based on first-order structural phase transitions, their principal limitation lies in the inherently narrow thermal operating range associated with…
Quantum-logic techniques used to manipulate quantum systems are now increasingly being applied to molecules. Previous experiments on single trapped diatomic species have enabled state detection with excellent fidelities and highly precise…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…
Compounds with a tetragonal ThCr$_{2}$Si$_{2}$-type structure are characterized by the possibility of the isostructural phase transition from the tetragonal phase to the collapsed tetragonal phase induced by the external pressure. An…
Strongly interacting electrons in layered materials give rise to a plethora of emergent phenomena, such as unconventional superconductivity. heavy fermions, and spin textures with non-trivial topology. Similar effects can also be observed…
The exposure to intense electromagnetic radiation can induce distortions and symmetry breaking in the crystal structure of solids, providing a route for the all-optical control of their properties. In this manuscript, we formulate a unified…
Dynamical quantum phase transitions are at the forefront of current efforts to understand quantum matter out of equilibrium. Except for a few exactly solvable models, predictions of these critical phenomena typically rely on advanced…
Local positional disorder in soft, anharmonic materials has emerged as a central factor in shaping their electronic, vibrational, optical, and transport properties. Viewed mainly as a source of performance degradation, recent theoretical…
Quantum nuclear effects (QNEs) can significantly alter a material's crystal structure and phonon spectra, impacting properties such as thermal conductivity and superconductivity. However, predicting a priori whether these effects will…
Phase transitions in a non-perturbative regime can be studied by ab initio Lattice Field Theory methods. The status and future research directions for LFT investigations of Quantum Chromo-Dynamics under extreme conditions are reviewed,…
We have performed extensive ab initio calculations to investigate phonon dynamics and their possible role in superconductivity in BaFe2As2 and related systems. The calculations are compared to inelastic neutron scattering data that offer…
Identifying phase transition points is a fundamental challenge in condensed matter physics, particularly for transitions driven by quantum interference effects, such as Anderson and many-body localization. Recent studies have demonstrated…
In solids, the response of the lattice to photo-excitation is often described by the inertial evolution on an impulsively modified potential energy surface which leads to coherent motion. However, it remains unknown if vibrational coherence…
The tin-selenide and tin-sulfide classes of materials undergo multiple structural transitions under high pressure leading to periodic lattice distortions, superconductivity, and topologically non-trivial phases, yet a number of…