669 citations · 3.8k across the 43 of their papers we have counts for
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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…
Prediction of stable hafnium carbides: their stoichiometries, mechanical properties, and electronic structure
Qingfeng Zeng, Junhui Peng, Artem R. Oganov +6
Hafnium carbides are studied by a systematic search for possible stable stoichiometric compounds in the Hf-C system at ambient pressure using variable-composition ab initio evoluti…
Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions
Xiang-Feng Zhou, Xiao Dong, Artem R. Oganov +3
It has been widely accepted that planar boron structures, composed of triangular and hexagonal motifs are the most stable two dimensional (2D) phases and likely precursors for boro…
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…
Evolutionary Method for Predicting Surface Reconstructions with Variable Stoichiometry
Qiang Zhu, Li Li, Artem R. Oganov +1
We present a specially designed evolutionary algorithm for the prediction of surface reconstructions. This new technique allows one to automatically explore all the low-energy conf…