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Novel Structural Motifs in Oxidized Graphene
H. J. Xiang, Su-Huai Wei, X. G. Gong
The structural and electronic properties of oxidized graphene are investigated on the basis of the genetic algorithm and density functional theory calculations. We find two new low…
Understanding the Clean Interface between Covalent Si and Ionic Al2O3
H. J. Xiang, Juarez L. F. Da Silva, Howard M. Branz +1
The atomic and electronic structures of the (001)-Si/(001)-gamma-Al2O3 heterointerface are investigated by first principles total energy calculations combined with a newly develope…
"Narrow" Graphene Nanoribbons Made Easier by Partial Hydrogenation
Hongjun Xiang, Erjun Kan, Su-Huai Wei +2
It is a challenge to synthesize graphene nanoribbons (GNRs) with narrow widths and smooth edges in large scale. Our first principles study on the hydrogenation of GNRs shows that t…
Long-range Ferromagnetic Ordering and Magnetic Phase Transition in Metal-organic Frameworks
L. Shen, J. B. Yi, B. C. Zhao +7
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Atomistic origins of the phase transition mechanism in Ge2Sb2Te5
Juarez L. F. Da Silva, Aron Walsh, Su-Huai Wei +1
Combined static and molecular dynamics first-principles calculations are used to identify a direct structural link between the metastable crystalline and amorphous phases of Ge2Sb2…
Alloy Stabilized Wurtzite Ground State Structures of Zinc-Blende Semiconducting Compounds
H. J. Xiang, Su-Huai Wei, Shiyou Chen +1
The ground state structures of the ABC wurtzite (WZ) alloys with 0.25, 0.5, and 0.75 are revealed by a ground state search using the valence-force field model and d…