1.8k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- University of Colorado BoulderUS112 papers
- Colorado School of MinesUS59 papers
- King's College LondonGB30 papers
- Lawrence Berkeley National LaboratoryUS28 papers
- Fudan UniversityCN17 papers
- Radboud University NijmegenNL15 papers
- Stanford UniversityUS15 papers
- University of MinnesotaUS15 papers
- University of California, BerkeleyUS14 papers
- Colorado State UniversityUS13 papers
- North Carolina State UniversityUS12 papers
- Princeton UniversityUS12 papers
10 papers · 2 filters
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…
Manybody GW calculation of the oxygen vacancy in ZnO
Stephan Lany, Alex Zunger
Density functional theory (DFT) calculations of defect levels in semiconductors based on approximate functionals are subject to considerable uncertainties, in particular due to ina…
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…
Magnetic structure and ferroelectric polarization of MnWO4 investigated by density functional calculations and classical spin analysis
Chuan Tian, Changhoon Lee, Hongjun Xiang +4
The ordered magnetic states of MnWO4 at low temperatures were examined by evaluating the spin exchange interactions between the Mn2+ ions of MnWO4 on the basis of first principles…
"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
The new version will be updated soon.
Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors
Stephan Lany, Alex Zunger
Acceptor-bound holes in oxides often localize asymmetrically at one out of several equivalent oxygen ligands. Whereas Hartree-Fock (HF) theory overly favors such symmetry-broken po…
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…
Prediction of large linear-in-k spin splitting for holes in the 2D GaAs/AlAs system
Jun-Wei Luo, Athanasios N. Chantis, Mark van Schilfgaarde +2
The spin-orbit interaction generally leads to spin splitting (SS) of electron and hole energy states in solids, a splitting that is characterized by a scaling with the wavevector $…