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Showing 2014 · cond-mat.mtrl-sciShow all
3 papers · 2 filters
cond-mat.mtrl-sci2014★ 24 cited
The different roles of Pu-oxide overlayers in the hydrogenation of Pu-metal: An ab initio molecular dynamics study based on vdW-DFT+U
Bo Sun, Haifeng Liu, Haifeng Song +4
Based on the van der Waals density functional theory (vdW-DFT)+U scheme, we carry out the ab initio molecular dynamics (AIMD) study of the interaction dynamics for H impingem…
cond-mat.mtrl-sci2014★ 38 cited
A general group theoretical method to unfold band structures and its application
Huaqing Huang, Fawei Zheng, Ping Zhang +3
We present a general method to unfold energy bands of supercell calculations to primitive Brillouin zone using group theoretical techniques, where an isomorphic factor group is int…
cond-mat.mtrl-sci2014★ 23 cited
Quantum Unfolding: A program for unfolding electronic energy bands of materials
Fawei Zheng, Ping Zhang, Wenhui Duan
We present Quantum Unfolding, a Fortran90 program for unfolding first-principles electronic energy bands. It unfolds energy bands accurately by handling the Fourier components of B…