Related papers: ConfPred: A layered intergrowth structure predicti…
Self-assembly of dilute sequence-defined macromolecules is a complex phenomenon in which the local arrangement of chemical moieties can lead to the formation of long-range structure. The dependence of this structure on the sequence…
Exploring the vast composition space of multi-component alloys presents a challenging task for both \textit{ab initio} (first principles) and experimental methods due to the time-consuming procedures involved. This ultimately impedes the…
Objects are composed of a set of geometrically organized parts. We introduce an unsupervised capsule autoencoder (SCAE), which explicitly uses geometric relationships between parts to reason about objects. Since these relationships do not…
We introduce structured prediction energy networks (SPENs), a flexible framework for structured prediction. A deep architecture is used to define an energy function of candidate labels, and then predictions are produced by using…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
Crystal structure prediction has been a subject of topical interest, but remains a substantial challenge, especially for complex structures as it deals with the global minimization of the extremely rugged high-dimensional potential energy…
BaFe$_2$S$_3$ and BaFe$_2$Se$_3$ are the only two quasi-one-dimensional iron-based compounds that become superconductors under pressure. Interestingly, these two compounds exhibit different symmetries and properties. While more detailed and…
Using first-principles calculations, we demonstrate that the magnetic exchange interaction and the magnetocrystalline anisotropy of biatomic Fe chains grown in the trenches of the 5x1 reconstructed Ir(001) surface depend sensitively on the…
The interest in Fe-chalcogenide unconventional superconductors is intense after the critical temperature of FeSe was reported enhanced by more than one order of magnitude in the monolayer limit at the interface to an insulating oxide…
The superconducting properties of a recently discovered high $T_{\rm c}$ superconductor, Sr/ammonia-intercalated FeSe, have been measured using pulsed magnetic fields down to $4.\,\rm {K}$ and muon spin spectroscopy down to $1.5\,\rm K$.…
This work is directed to uncertainty quantification of homogenized effective properties for composite materials with complex, three dimensional microstructure. The uncertainties arise in the material parameters of the single constituents as…
We propose two possible new compounds, Ba$_2$CuO$_2$Fe$_2$As$_2$ and K$_2$CuO$_2$Fe$_2$Se$_2$, which hybridize the building blocks of two high temperature superconductors, cuprates and iron-based superconductors. These compounds consist of…
A new iron-oxychalcogenide (CaO)(FeSe) was obtained which crystallizes in the orthorhombic space group Pnma (No. 62) with a = 5.9180(12) {\AA}, b = 3.8802(8) {\AA}, c = 13.193(3) {\AA}. The unique structure of (CaO)(FeSe) is built up of a…
Interfaces between materials play a crucial role in the performance of most devices. However, predicting the structure of a material interface is computationally demanding due to the vast configuration space, which requires evaluating an…
The change in the electronic structure of layered Cu$_{x}$IrTe$_{2}$ has been characterized by transport and spectroscopic measurements, combined with first-principles calculations. The Cu-intercalation suppresses the monoclinic distortion,…
Multipactor is a nonlinear electron avalanche phenomenon that can severely impair the performance of high-power radio frequency (RF) devices and accelerator systems. Accurate prediction of multipactor susceptibility across different…
Recently several minimum free energy (MFE) folding algorithms for predicting the joint structure of two interacting RNA molecules have been proposed. Their folding targets are interaction structures, that can be represented as diagrams with…
Traditional sheet metal forming relies on time-consuming and expensive Finite Element Analysis (FEA) for design validation, a process that significantly prolongs design cycles. While surrogate models offer faster iteration, current…
We review a variety of theoretical and experimental results concerning electronic band structure of superconducting materials based on FeSe monolayers. Three type of systems are analyzed: intercalated FeSe systems A_xFe_2Se_{2-x}S_x and…
One of the long-standing problems in materials science is how to predict a material's structure and then its properties given only its composition. Experimental characterization of crystal structures has been widely used for structure…