相关论文: Hierarchical Short- and Medium-Range Order Structu…

Understanding phase transitions between crystalline phases of a material is crucial for both fundamental research and potential applications such as phase-change memory. In this study, we investigate the phase transition between GeSe…

A structural study is presented of ab-initio molecular dynamics simulations of Ge-As-Se calcogenide glasses performed at the same mean coordination number but differing stoichiometry ranging between Se rich and Se poor glasses. Starting…

First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…

Elastomeric mechanical metamaterials exhibit unconventional behaviour, emerging from their microstructures often deforming in a highly nonlinear and unstable manner. Such microstructural pattern transformations lead to non-local behaviour…

We use computer simulations to study the microscopic dynamics of an athermal assembly of soft particles near the fluid-to-solid, jamming transition. Borrowing tools developed to study dynamic heterogeneity near glass transitions, we…

We report a high-resolution angle-resolved photo-emission spectroscopy study of the evolution of the electronic structure of FeSe1-xSx single crystals. Isovalent S substitution onto the Se site constitutes a chemical pressure which subtly…

We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…

Molecular dynamics simulation is used to investigate the crystallization of a classical two-dimensional electron system, in which electrons interact with the Coulomb repulsion. From the positional and the orientational correlation…

We study the structural, dynamical and electronic properties of amorphous Si\sub{1-x}Ge\sub{x}:H alloys using first principles local basis molecular dynamics simulation. The network topology and defects in the amorphous network have been…

The local atomic structure and lattice dynamics of two isostructural layered transition metal dichalcogenides (TMDs), 1T-TiSe$_2$ and 1T-VSe$_2$, were studied using temperature-dependent X-ray absorption spectroscopy at the Ti, V, and Se…

Metal-Oxide-Semiconductor (MOS) structures containing 74Ge nanocrystals (NC-Ge) imbedded inside the SiO_2 layer were studied for their capacitance characterization. Ge atoms were introduced by implantation of 74Ge+ ions with energy of 150…

Variation of fragility (m) of specially homogenized GexSe100-x melts are established from complex specific heat measurements, and show m(x) has a global minimum at an extremely low value (m=14.8(0.5)) in the 21.5%<x<23% range of Ge. Outside…

Recent studies (J. Alloys Compd. 695 (2017) 2661) of the electronic structure and properties of $(TiZrNbCu)_{1-x}$$Ni_{x}$ (x$\leq$0.25) amorphous high entropy alloys (a-HEA) have been extended to x=0.5 in order to compare behaviours of…

Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag(1-x)Se(x) at 1350 K and at the three compositions x=0.33, 0.42 and 0.65. The calculations are…

Crystalline $\rm Bi_2Se_3$ is one of the most explored three-dimensional topological insulator, with a $0.3\;\rm eV$ energy gap making it promising for applications. Its amorphous counterpart could bring to light new possibilities for large…

Based on a systematic analysis of the thermal evolution of the resistivities of Fe-based chalcogenides Fe$_{1+\delta }$Te$_{1-x}X_{x}$ ($X$= Se, S), it is inferred that their often observed nonmetallic resistivities are related to a…

Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…

A wide variety of experimental results and theoretical investigations in recent years have convincingly demonstrated that several transition metal oxides and other materials, have dominant states that are not spatially homogeneous. This…

Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…

Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…