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Controlling mesoscale and nanoscale material structures and properties through self-organized atomic behavior is essential for atomic-scale manufacturing. However, direct and visual studies on the cross-scale effects of such atomic…
FeSe-derived superconductors show some unique behaviors relative to iron-pnictide superconductors, which are very helpful to understand the mechanism of superconductivity in high-Tc iron-based superconductors. The low-energy electronic…
Understanding the structural tendencies of nanoconfined water is of great interest for nanoscience and biology, where nano/micro-sized objects may be separated by very few layers of water. Here we investigate the properties of ice confined…
Since the discovery of pressure-induced superconductivity in the two-leg ladder system BaFe$_2X_3$ ($X$=S, Se), with the 3$d$ iron electronic density $n = 6$, the quasi-one-dimensional iron-based ladders have attracted considerable…
We perform electronic structure calculations for the recently synthesized iron-based superconductor LiFeO$_2$Fe$_2$Se$_2$. In contrast to other iron-based superconductors, this material comprises two different iron atoms in 3$d^5$ and…
A time-resolved synchrotron X-ray total scattering study sheds light on the evolution of the different structural length scales involved during the intercalation of the layered iron-selenide host by organic molecular donors, aiming at the…
Crystallographic defects play a key role in determining the properties of crystalline materials. The new class of two-dimensional materials, foremost graphene, have enabled atomically resolved studies of defects, such as vacancies, grain…
The growth of multicomponent structures in simulations and experiments often results in kinetically trapped, nonequilibrium objects. In such cases we have no general theoretical framework for predicting the outcome of the growth process.…
Today the study of two-dimensional (2D) materials has become one of the key objectives of materials science. Unlike their three-dimensional counterparts, 2D materials can simultaneously demonstrate unique transport and mechanical properties…
Efficient algorithms to generate candidate crystal structures with good stability properties can play a key role in data-driven materials discovery. Here we show that a crystal diffusion variational autoencoder (CDVAE) is capable of…
A new iron-based superconductor (Ca,Pr)FeAs2 was discovered. Plate-like crystals of the new phase were obtained and crystal structure was investigated by single-crystal X-ray diffraction analysis. The structure was identified as the…
We investigated the initial growth of TiTe$_2$ on Au(111) from sub-monolayer to multi-layer coverage by scanning tunneling microscopy (STM), low-energy electron diffraction intensity analysis (LEED-IV), and density functional theory (DFT).…
The screening of novel materials is an important topic in the field of materials science. Although traditional computational modeling, especially first-principles approaches, is a very useful and accurate tool to predict the properties of…
In this review, we present a summary of the results on single crystal growth of two types of iron-chalcogenide superconductors, Fe(1+y)Te(1-x)Se(x) (11), and A(x)Fe(2-y)Se(2) (A= K, Rb, Cs, Tl, Tl/K, Tl/Rb), using Bridgman, zone-melting,…
Using a local real-space microscopy probe, we discover evidence of nanoscale interlayer defects along the c-crystallographic direction in BaFe2As2 (122) based iron-arsenide superconductors. We find ordered 122 atomic arrangements within the…
Two-dimensional (2D) ferroelectric (FE) materials are promising compounds for next-generation nonvolatile memories, due to their low energy consumption and high endurance. Among them, {\alpha}-In$_{2}$Se$_{3}$ has drawn particular attention…
We briefly review the recently constructed two orbital microscopic model for iron-based superconductors based on $S_4$ symmetry (PRX 2 021009(2012)). With this faithful representation of the kinematics of the tri-layer FeAs or FeSe…
The growth of iron-containing nanostructures in the process of focused electron beam-induced deposition (FEBID) of Fe(CO)$_5$ is studied by means of atomistic irradiation-driven molecular dynamics (IDMD) simulations. The geometrical…
Physics-constrained data-driven computing is an emerging computational paradigm that allows simulation of complex materials directly based on material database and bypass the classical constitutive model construction. However, it remains…
In this letter we propose a new methodology for crystal structure prediction, which is based on the evolutionary algorithm USPEX and the machine-learning interatomic potentials actively learning on-the-fly. Our methodology allows for an…