Zobrazeno 1 - 10
of 326
pro vyhledávání: '"Elliott, Stephen R."'
Autor:
Zhou, Yuxing, Elliott, Stephen R., Toit, Daniel F. Thomas du, Zhang, Wei, Deringer, Volker L.
Chiral crystals, like chiral molecules, cannot be superimposed onto their mirror images -- a fundamental property that has been linked to interesting physical behavior and exploited in functional devices. Among the simplest inorganic systems with cry
Externí odkaz:
http://arxiv.org/abs/2409.03860
The structural origin of the first sharp diffraction peak (FSDP) in amorphous silica is studied by analyzing chemical and radial ordering of silicon (Si) and oxygen (O) atoms in binary amorphous networks. The study shows that the chemical order invol
Externí odkaz:
http://arxiv.org/abs/2403.10632
Autor:
Morrow, Joe D., Ugwumadu, Chinonso, Drabold, David A., Elliott, Stephen R., Goodwin, Andrew L., Deringer, Volker L.
The structure of amorphous silicon is widely thought of as a fourfold-connected random network, and yet it is defective atoms, with fewer or more than four bonds, that make it particularly interesting. Despite many attempts to explain such "dangling-
Externí odkaz:
http://arxiv.org/abs/2308.16868
This paper presents a first-principles study of the Debye-Waller factor and the Debye temperature for amorphous silicon ($a$-Si) from lattice-dynamical calculations and direct molecular-dynamics simulations using density-functional theory (DFT). The
Externí odkaz:
http://arxiv.org/abs/2307.07901
Publikováno v:
Angew. Chem. Int. Ed. 62, e202216658 (2023)
Amorphous red phosphorus (a-P) is one of the remaining puzzling cases in the structural chemistry of the elements. Here, we elucidate the structure, stability, and chemical bond-ing in a-P from first principles, combining machine-learning and density
Externí odkaz:
http://arxiv.org/abs/2211.04771
This paper reports the presence of extended-range ordering in the atomic pair-correlation function of amorphous silicon ($a$-Si) using ultra-large atomistic models obtained from Monte Carlo and molecular-dynamics simulations. The extended-range order
Externí odkaz:
http://arxiv.org/abs/2202.13241
Autor:
Deringer, Volker L., Bernstein, Noam, Csányi, Gábor, Wilson, Mark, Drabold, David A., Elliott, Stephen R.
Structurally disordered materials continue to pose fundamental questions, including that of how different disordered phases ("polyamorphs") can coexist and transform from one to another. As a widely studied case, amorphous silicon (a-Si) forms a four
Externí odkaz:
http://arxiv.org/abs/1912.07344
This paper addresses a difficult inverse problem that involves the reconstruction of a three-dimensional model of tetrahedral amorphous semiconductors via inversion of diffraction data. By posing the material-structure determination as a multi-object
Externí odkaz:
http://arxiv.org/abs/1912.02329
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The paper presents an $ab$ $initio$ study of temperature-induced nanostructural evolution of hydrogen-rich voids in amorphous silicon. By using large $a$-Si models, obtained from classical molecular-dynamics simulations, with a realistic void-volume
Externí odkaz:
http://arxiv.org/abs/1911.07445