Related papers: Hierarchical Short- and Medium-Range Order Structu…
While two-terminal HfOX (x<2) memristor devices have been studied for ion transport and current evolution, there have been limited reports on the effect of the long-range thermal environment on their performance. In this work,…
We develop a transferable machine learning model which predicts structural relaxation from amorphous supercooled liquid structures. The trained networks are able to predict dynamic heterogeneity across a broad range of temperatures and time…
Ab initio molecular dynamics simulation is used to study the structure and electronic properties of the liquid Ga-Se system at the three compositions Ga$_2$Se, GaSe and Ga$_2$Se$_3$, and of the GaSe and Ga$_2$Se$_3$ crystals. The calculated…
We study the crystal structure of the tetragonal iron selenide FeSe and its nematic phase transition to the low-temperature orthorhombic structure using synchrotron x-ray and neutron scattering analyzed in both real and reciprocal space. We…
The primary mechanism of optical memristive devices relies on the phase transitions between amorphous-crystalline states. The slow or energy hungry amorphous-crystalline transitions in optical phase-change materials are detrimental to the…
We have measured the critical phase change conditions induced by electrical pulses in Ge2Sb2Te5 nanopillar phase change memory devices by constructing a comprehensive resistance map as a function of pulse parameters (width, amplitude and…
Without a periodic reference framework, local structures in noncrystalline solids are difficult to specify, but they still exert an enormous influence on materials properties. For example, thermomechanical responses of organic and inorganic…
We study an insulator-metal transition in a ternary chalcogenide glass (GeSe$_3$)$_{1-x}$Ag$_x$ for $x$=0.15 and 0.25. The conducting phase of the glass is obtained by using "Gap Sculpting" (Prasai et al, Sci. Rep. 5:15522 (2015)) and it is…
In this article we propose and numerically implement a mathematical model for the simulation of three-dimensional semiconductor devices characterized by an heterogeneous material structure. The model consists of a system of nonlinearly…
We report on the results of molecular dynamics simulation (MD) studies of the classical two-dimensional electron crystal in the presence disorder. Our study is motivated by recent experiments on this system in modulation doped semiconductor…
The discovery of new low-dimensional transition metal chalcogenides is contributing to the already prosperous family of these materials. In this study, needle-shaped single crystals of a new quasi-one-dimensional material…
This paper presents a large-scale $ab$ $initio$ simulation study of amorphous silicon hydride ($a$-Si$_{\text{1-x}}$H$_{\text{x}}$) with an emphasis on the structure and properties of the material across a range of hydrogen concentration by…
Using density-functional molecular dynamics simulations we analyzed the cooling-rate effects on the physical properties of GeS$_2$ chalcogenide glasses. Liquid samples were cooled linearly in time according to $T(t) = T_0 - \gamma t$ where…
In the search for phase change materials (PCM) that may rival traditional random access memory, a complete understanding of the amorphous to crystalline phase transition is required. For the well-known Ge2Sb2Te5 (GST) and GeTe (GT)…
Theoretical approaches are formulated to investigate the molecular mobility under various cooling rates of amorphous drugs. We describe the structural relaxation of a tagged molecule as a coupled process of cage-scale dynamics and…
This work presents the mathematical modeling and numerical investigation of a thermo-controlled Micro-Electro-Mechanical System (MEMS) obtained by coupling an HP memristor with mechanical and electrical resonators. Using the linear drift HP…
Amorphous grain-boundary (GB) complexions in thermally stable nanocrystalline alloys are commonly assumed to be structurally homogeneous, yet their disordered nature makes them susceptible to local short-range ordering (SRO). The influence…
Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and errors of electronic-structure calculations is crucial to…
Experimental investigations of the phase transition in GeTe provide contradictory conclusions regarding the nature of the phase transition. Considering growing interest in technological applications of GeTe, settling these disputes is of…
Nematicity is ubiquitous in electronic phases of high transition temperature superconductors, particularly in iron-based superconductors (IBSCs). Order parameter that characterizes the nematic phase has been investigated in momentum space,…