Browsing by Author "Bölen, E."

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Computational study of mechanical stability and phonon properties of MXenes Mo2ScC2T2(T = O and F): 2D materials

Bölen, E.; Deligöz, Engin (American Institute of Physics, 2021)

The structural, electronic, elastic, and phonon properties of pristine Mo2ScC2 and surface terminated Mo2ScC2T2 (T = O and F) were investigated by employing density functional theory calculations. Generalized gradient ...
Origin of low thermal conductivity in monolayer PbI2

Bölen, E.; Deligöz, Engin; Özışık, Hacı (Elsevier Ltd, 2021)

The mechanical, dynamical, and thermodynamic properties of monolayer PbI2 were investigated comprehensively via first-principles calculations. The generalized gradient approximation was chosen for exchange-correlation ...
Transformation of bonds and redistribution of partial states of valence electrons at α(С23)-WGe 2 →β(С11b )-WGe 2 high-pressure polymorphic transformation

Ya, Zaulychnyy; Bölen, E.; Karpets, M.; Petrovska, S.; Khyzhun, O.; Deligöz, E.; Özışık, H. (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 ...