132 citations · 221 across the 3 of their papers we have counts for
3 papers
First-Principles Determination of the Structure of Magnesium Borohydride
Xiang-Feng Zhou, Artem R. Oganov, Guang-Rui Qian +1
The energy landscape of Mg(BH4)2 under pressure is explored by ab initio evolutionary calculations. Two new tetragonal structures, with space groups P-4 and I41/acd are predicted t…
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…