365 citations · 1.1k across the 47 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…
Thermoelectric transport trends in group 4 half-Heusler alloys
Kristian Berland, Nina Shulumba, Olle Hellman +2
The thermoelectric properties of 54 different group 4 half-Heusler (HH) alloys have been studied from first principles. Electronic transport was studied with density functional the…
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…