相关论文: Amorphous indium phosphide from first principles
From density functional calculations, we show that localized states stemming from defects or topological disorder exhibit an anomalously large electron-phonon coupling. We provide a simple analysis to explain the observation and perform a…
The origin of Mercury's anomalous core and low FeO surface mineralogy are outstanding questions in planetary science. Mercury's composition may result from cosmochemical controls on the precursor solids that accreted to form Mercury. High…
Development of energy storage technologies that can exhibit higher energy densities, better safety, and lower supply-chain constraints than the current state-of-the-art Li-ion batteries (LIBs) is crucial for our transition into sustainable…
Atomic scale computer simulations on structures and photo induced volume changes of flatly and obliquely deposited amorphous selenium films have been carried out in order to understand how the properties of chalcogenide glasses are…
A significant amount of attention was dedicated in recent years to the phenomenon of jamming of athermal amorphous solids by increasing the volume fraction of the microscopic constituents. At a critical value of the volume fraction,…
The mixed spin-(1/2, 1) Ising model on two fully frustrated triangles-in-triangles lattices is exactly solved with the help of the generalized star-triangle transformation, which establishes a rigorous mapping correspondence with the…
Polyampholyte field theory and explicit-chain molecular dynamics models of sequence-specific phase separation of a system with two intrinsically disordered protein (IDP) species indicate consistently that a substantial polymer excluded…
The PEO3:LiCF3SO3 polymer electrolyte has attracted significant research due to its enhanced stability at the lithium/polymer interface of high conductivity polymer batteries. Experimental studies have shown that, depending on the…
Using the recently-proposed ``activation-relaxation technique'' for optimizing complex structures, we develop a structural model appropriate to a-GaAs which is almost free of odd-membered rings, i.e., wrong bonds, and possesses an almost…
Polymorphism is ubiquitous in crystalline solids. Amorphous solids, such as glassy water and silicon, may undergo amorphous-to-amorphous transitions (AATs). The nature of AATs remains ambiguous, due to diverse system-dependent behaviors and…
The design of amorphous entangled systems, specifically from soft and active materials, has the potential to open exciting new classes of active, shape-shifting, and task-capable 'smart' materials. However, the global emergent mechanics…
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains…
We report the spontaneous formation of a GaP fullerene cage in ab-initio Molecular Dynamics simulations starting from a bulk fragment. A systematic study of the geometric and electronic properties of neutral and ionized GaP clusters…
We numerically study structural properties of mechanically stable packings of hard spheres (HS), in a wide range of packing fractions $0.53 \le \phi \le 0.72$. Detailed structural information is obtained from the analysis of orientational…
A solid is typically deemed amorphous when there are no Bragg peaks in its diffraction pattern. We discuss a two dimensional configuration of Ising spins with an autocorrelation function which vanishes at all nonzero distances, so that its…
Suspensions of Active Brownian Particles (ABP) undergo motility induced phase separation (MIPS) over a wide range of mean density and activity strength [1], even in the absence of an explicit attraction. Negative values of the mechanical…
The objective of this paper is to help shedding some light on the nature and the properties of the cold structures formed via thermal instability in the magnetized atomic interstellar medium. To this end, we searched for clumps formed in…
In amorphous materials, acceptor and donor impurities rarely dope the system (shift the Fermi level). We find out why in a-Si:H. We report simulations on B and P doping of a-Si:H and a-Si. We analyze the Electronic Density of States (EDOS)…
Black phosphorus (BP), an emerging two-dimensional (2D) material with intriguing optical properties, forms a promising building block in optics and photonics devices. In this work, we propose a simple structure composed of BP sandwiched by…
We have investigated the response of amorphous silicon (a-Si), in particular crystallization, to external mechanical shear deformations using classical molecular dynamics (MD) simulations and the empirical Environment Dependent Inter-atomic…