117 citations · 766 across the 37 of their papers we have counts for
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First-Principles Mapping of the Electronic Properties of Two-Dimensional Materials for Strain-Tunable Nanoelectronics
Kostiantyn V. Sopiha, Oleksandr I. Malyi, Clas Persson
Herein, we demonstrate that first-principles calculations can be used for mapping electronic properties of two-dimensional (2d) materials with respect to non-uniform strain. By inv…
Dispersion forces stabilise ice coatings at certain gas hydrate interfaces which prevent water wetting
Mathias Boström, Robert Corkery, Eduardo Lima +6
Gas hydrates formed in oceans and permafrost occur in vast quantities on Earth representing both a massive potential fuel source and a large threat in climate forecasts. They have…
Noble gas as a functional dopant in ZnO
Oleksandr I. Malyi, Kostiantyn V. Sopiha, Clas Persson
Owing to fully occupied orbitals, noble gases are considered to be chemically inert and to have limited effect on materials properties under standard conditions. However, using fir…
Energy, phonon, and dynamic stability criteria of 2d materials
Oleksandr I. Malyi, Kostiantyn V. Sopiha, Clas Persson
First-principles calculations have become a powerful tool to exclude the Edisonian approach in search of novel 2d materials. However, no universal first-principles criteria to exam…
Spontaneous non-stoichiometry and ordering of metal vacancies in degenerate insulators
Oleksandr I. Malyi, Michael T. Yeung, Kenneth R. Poeppelmeier +2
We point to a class of materials representing an exception to the Daltonian view that compounds maintain integer stoichiometry at low temperatures, because forming stoichiometry-vi…