Related papers: Linking quantum mechanical features to structural …
The lattice properties at low temperatures of two samples of NdFeAsO1-xFx (x=0.05 and 0.25) have been examined in order to investigate possible structural phase transition that may occur in the optimally doped superconducting sample with…
The electronic and structural properties of a material are strongly determined by its symmetry. Changing the symmetry via a photoinduced phase transition offers new ways to manipulate material properties on ultrafast timescales. However, in…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
Disentangling the primary order parameter from secondary order parameters in phase transitions is critical to the interpretation of the transition mechanisms in strongly correlated systems and quantum materials. Here we present a study of…
Revealing the bonding and time-evolving atomic dynamics in functional materials with complex lattice structures can update the fundamental knowledge on rich physics therein, and also help to manipulate the material properties as desired. As…
A large class of quantum phase transitions for quantum lattice systems are characterized by local order parameters. It is shown that local order parameters may be systematically constructed from tensor network representations of quantum…
Recent developments in quantum computing suggest that it could be possible to make conditional changes to the state of a quantum mechanical system without resorting to classical observation. It is accomplished through collective response of…
Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analysis methods often reach their limits when applied to…
Local symmetry breaking in complex materials is emerging as an important contributor to materials properties but is inherently difficult to study. Here we follow up an earlier structural observation of such a local symmetry broken phase in…
Traditionally, phase transitions are explored using a combination of macroscopic functional characterization and scattering techniques, providing insight into average properties and symmetries of the lattice but local atomic level…
The extreme electro-optical contrast between crystalline and amorphous states in phase change materials is routinely exploited in optical data storage and future applications include universal memories, flexible displays, reconfigurable…
Resonant optical excitation of apical oxygen vibrational modes in the normal state of underdoped YBa2Cu3O6+x induces a transient state with optical properties similar to those of the equilibrium superconducting state. Amongst these, a…
Review of selected fundamental topics on the interaction between phase transformations, fracture, and other structural changes in inelastic materials is presented. It mostly focuses on the concepts developed in the author's group over last…
Understanding the coupling between structural phase transitions and thermal transport is essential for designing functional materials with tunable properties. Here, we investigate this interplay in CaSnF$_6$ by combining first-principles…
Understanding elementary mechanisms behind solid-state phase transformations and reactions is the key to optimizing desired functional properties of many technologically relevant materials. Recent advances in scanning transmission electron…
The present work demonstrates a robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decomposing the results of Kohn-Sham density functional theory in a…
We establish an intriguing connection between quantum phase transitions and bifurcations in the reduced fidelity between two different reduced density matrices for quantum lattice many-body systems with symmetry-breaking orders. Our finding…
The study of dynamical large deviations allows for a characterization of stationary states of lattice gas models out of equilibrium conditioned on averages of dynamical observables. The application of this framework to the two-dimensional…
We show that a lattice formulation of density-functional theory (DFT), guided by renormalization-group concepts, can be used to obtain numerical predictions of energy gaps, spin-density profiles, critical exponents, sound velocities,…
We develop a method combining machine learning (ML) and density functional theory (DFT) to predict low-energy polymorphs by introducing physics-guided descriptors based on structural distortion modes. We systematically generate crystal…