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Unusual thermo-mechanical properties of the Janus Mo2ScC2OH MXene monolayer
(Royal Society of Chemistry, 2023)
In this study, we investigated the structural, electronic, mechanical, dynamical, and thermal properties of the Janus Mo2ScC2OH MXene monolayer using ab initio calculations based on density functional theory. The results ...
Transformation of bonds and redistribution of partial states of valence electrons at α(С23)-WGe 2 →β(С11b )-WGe 2 high-pressure polymorphic transformation
(Institute of Physics, 2023)
The electronic properties and phase transition of β(C11b)-WGe2 and α(C23)-WGe2 phases were investigated via x-ray emission spectroscopy method and first-principles calculations. The analysis of the comparison of the partial ...