132 citations · 200 across the 3 of their papers we have counts for
3 papers · 1 filter
Unexpected Reconstruction of the alpha-Boron (111) Surface
Xiang-Feng Zhou, Artem R. Oganov, Xi Shao +2
We report on a novel reconstruction of the alpha-boron (111) surface, discovered using an ab initio evolution structure search, and reveal that it has an unexpected neat structure…
Unusual Compression Behavior of Columbite TiO2 via First-Principles Calculations
Xiang-Feng Zhou, Xiao Dong, Guang-Rui Qian +3
The physical mechanisms behind the reduction of the bulk modulus of a high-pressure cubic TiO2 phase are confirmed by first-principles calculations. An unusual and abrupt change oc…
Ab initio study of the formation of transparent carbon under pressure
Xiang-Feng Zhou, Xiao Dong, Guang-Rui Qian +3
A body-centered tetragonal carbon (bct-Carbon) allotrope has been predicted to be a transparent carbon polymorph obtained under pressure. The structural transition pathways from gr…