110 citations · 562 across the 36 of their papers we have counts for
19 papers · 1 filter
Extended-range order in tetrahedral amorphous semiconductors: The case of amorphous silicon
Devilal Dahal, Stephen R. Elliott, Parthapratim Biswas
This paper reports the presence of extended-range ordering in the atomic pair-correlation function of amorphous silicon (-Si) using ultra-large atomistic models obtained from Mo…
On the origin and the structure of the first sharp diffraction peak of amorphous silicon
Devilal Dahal, Hiroka Warren, Parthapratim Biswas
The structure of the first sharp diffraction peak (FSDP) of amorphous silicon (-Si) near 2 Angstrom is addressed with particular emphasis on the position, intensity…
Disorder by design: A data-driven approach to amorphous semiconductors without total-energy functionals
Dil K. Limbu, Stephen R. Elliott, Raymond Atta-Fynn +1
This paper addresses a difficult inverse problem that involves the reconstruction of a three-dimensional model of tetrahedral amorphous semiconductors via inversion of diffraction…
Atomistic simulation of nearly defect-free models of amorphous silicon: An information-based approach
Dil K. Limbu, Raymond Atta-Fynn, Parthapratim Biswas
We present an information-based total-energy optimization method to produce nearly defect-free structural models of amorphous silicon. Using geometrical, structural and topological…
First principles modeling of the structural, electronic, and vibrational properties of NiPdP bulk metallic glass
Raymond Atta-Fynn, David A. Drabold, Parthapratim Biswas
The structural, vibrational, and electronic properties of NiPdP bulk metallic glass have been studied using molecular-dynamics simulations a…
density-functional studies of 13-atom Cu and Ag clusters
Dil K. Limbu, Michael U. Madueke, Raymond Atta-Fynn +2
The putative ground-state structures of 13-atom Cu and Ag clusters have been studied using molecular-dynamics (AIMD) simulations based on the density-functiona…
Effect of low-temperature annealing on the void-induced microstructure in amorphous silicon: A computational study
Durga Paudel, Raymond Atta-Fynn, David A. Drabold +1
We present a computational study of the void-induced microstructure in amorphous silicon (-Si) by generating ultra-large models of -Si with a void-volume fraction of…
Small-angle X-ray scattering in amorphous silicon: A computational study
Durga Paudel, Raymond Atta-Fynn, David A. Drabold +2
We present a computational study of small-angle X-ray scattering (SAXS) in amorphous silicon (-Si) with particular emphasis on the morphology and microstructure of voids. The re…
Nearly defect-free dynamical models of disordered solids: The case of amorphous silicon
Raymond Atta-Fynn, Parthapratim Biswas
It is widely accepted in the materials modeling community that defect-free realistic networks of amorphous silicon cannot be prepared by quenching from a molten state of silicon us…
Atomistic modeling of amorphous silicon carbide: An approximate first-principles study in constrained solution space
Raymond Atta-Fynn, Parthapratim Biswas
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-S…
Inverse approach to atomistic modeling: Applications to a-Si:H and g-GeSe2
Parthapratim Biswas, D. A. Drabold
We discuss an inverse approach for atomistic modeling of glassy materials. The focus is on structural modeling and electronic properties of hydrogenated amorphous silicon and glass…
Maximum entropy and the problem of moments: A stable algorithm
K. Bandyopadhyay, A. K. Bhattacharya, Parthapratim Biswas +1
We present a technique for entropy optimization to calculate a distribution from its moments. The technique is based upon maximizing a discretized form of the Shannon entropy funct…
Reverse Monte Carlo modeling of amorphous silicon
Parthapratim Biswas, Raymond Atta-Fynn, D. A. Drabold
An implementation of the Reverse Monte Carlo algorithm is presented for the study of amorphous tetrahedral semiconductors. By taking into account a number of constraints that descr…
The electron-phonon coupling is large for localized states
Raymond Atta-Fynn, Parthapratim Biswas, D. A. Drabold
From density functional calculations, we show that localized states stemming from defects or topological disorder exhibit an anomalously large electron-phonon coupling. We provide…
Recent Developments in Computer Modeling of Amorphous Materials
D. A. Drabold, P. Biswas, D. Tafen +1
In this paper, we review some recent work on amorphous materials using current "first principles" electronic structure/molecular dynamics techniques. The main theme of the paper is…
Systematic Study of Electron Localization in an Amorphous Semiconductor
Raymond Atta-Fynn, Parthapratim Biswas, Pablo Ordejon +1
We investigate the electronic structure of gap and band tail states in amorphous silicon. Starting with two 216-atom models of amorphous silicon with defect concentration close to…
Vibrational properties of amorphous silicon from tight-binding O(N) calculation
Parthapratim Biswas
We present an O(N) algorithm to study the vibrational properties of amorphous silicon within the framework of tight-binding approach. The dynamical matrix elements have been evalua…
Electron delocalization and multifractal scaling in electrified random chains
Parthapratim Biswas, Prabhat K Thakur
Electron localization property of a random chain changing under the influence of a constant electric field has been studied. We have adopted the multifractal scaling formalism to e…
In search of smooth sandpiles: the Edwards-Wilkinson equation with flow
Parthapratim Biswas, Arnab Majumdar, Anita Mehta +1
The well-known Edwards-Wilkinson equation with a flow term added exhibits a smoothing fixed point in addition to the normal EW fixed point. Based on this, we present a model of san…