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New high-pressure phase of MgH2: An ab initio constant-pressure study
(IOP Publishing Ltd, 2014)
The stability of magnesium hydride (MgH2) at high pressure is studied using a constant-pressure ab initio technique. Two phase transformations are successfully observed through the simulations. The rutile structure undergoes ...
Amorphous Silicon Nanoparticles and Silicon Nanoglasses from Ab Initio Simulations
(SPRINGER LINK, 2024)
The structural and electrical characteristics of spherical amorphous silicon nanoparticles (Si-NPs) with radii ranging from 9 to 15 Å, and silicon nanoglasses (Si-NGs) formed by compressing identical-sized Si-NPs, are being ...