870 citations · 2.1k across the 16 of their papers we have counts for
16 papers
Unexpected stable stoichiometries of sodium chlorides
Weiwei Zhang, Artem R. Oganov, Alexander F. Goncharov +7
Sodium chloride (NaCl), or rocksalt, is well characterized at ambient pressure. Due to the large electronegativity difference between Na and Cl atoms, it has highly ionic chemical…
Predicted Novel Hydrogen Hydrate Structures under Pressure from First Principles
Guang-Rui Qian, Andriy O. Lyakhov, Qiang Zhu +2
Gas hydrates are systems of prime importance. In particular, hydrogen hydrates are potential materials of icy satellites and comets, and may be used for hydrogen storage. We explor…
Evolutionary search for new high-k dielectric materials: methodology and applications to hafnia-based oxides
Qingfeng Zeng, Artem R. Oganov, Andriy O. Lyakhov +6
High-k dielectric materials are important as gate oxides in microelectronics and as potential dielectrics for capacitors. In order to enable computational discovery of novel high-k…
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…