669 citations · 3.8k across the 43 of their papers we have counts for
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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…
Unexpected Stoichiometries in Mg-O System under High Pressure
Qiang Zhu, Artem R. Oganov, Andriy O. Lyakhov
Using ab initio evolutionary simulations, we explore all the possible stoichiometries for Mg-O system at pressures up to 850 GPa. In addition to MgO, our calculations find that two…
Stability of xenon oxides at high pressures
Qiang Zhu, Daniel Y. Jung, Artem R. Oganov +3
Xenon, which is quite inert under ambient conditions, may become reactive under pressure. The possibility of formation of stable xenon oxides and silicates in the interior of the E…
Unexpected stable stoichiometries of sodium chlorides
Weiwei Zhang, Artem R. Oganov, Alexander F. Goncharov +5
At ambient pressure, sodium, chlorine, and their only known compound NaCl, have well-understood crystal structures and chemical bonding. Sodium is a nearly-free-electron metal with…
Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications
Qiang Zhu, Artem R. Oganov, Colin W. Glass +1
Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the predic…
Evolutionary Metadynamics: a Novel Method to Predict Crystal Structures
Qiang Zhu, Artem R. Oganov, Andriy O. Lyakhov
A novel method for crystal structure prediction, based on metadynamics and evolutionary algorithms, is presented here. This technique can be used to produce efficiently both the gr…