Yazar "Gencer, Aysenur" için listeleme
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Density functional theory (DFT) study of BaScO3H0.5 compound and its hydrogen storage properties
Gencer, Aysenur; Surucu, Gokhan (CANADIAN SCIENCE PUBLISHING, 2019)BaScO3 and its hydride BaScO3H0.5 have been investigated using density functional theory (DFT) with the generalized gradient approximation (GGA). BaScO3 perovskite can crystallize in five possible crystal structures: ... -
Electronic and lattice dynamical properties of Ti2SiB MAX phase
Gencer, Aysenur; Surucu, Gokhan (IOP PUBLISHING LTD, 2018)The structural, electronic, mechanic, vibrational and thermodynamic properties of Ti2SiB which is a hypothetical MAX phase compound, have been investigated using density functional theory calculations. The structural ... -
Enhancement of hydrogen storage properties of Ca3CH antiperovskite compound with hydrogen doping
The doping effect of hydrogen on the Ca3CHx (x = 1, 4, 7, 9, and 10) antiperovskite compounds has been examined using density functional theory (DFT). The results of the structural optimizations show that all these compounds ... -
First principles study on the structural, electronic, mechanical and lattice dynamical properties of XRhSb (X = Ti and Zr) paramagnet half-Heusler antimonides
Surucu, Gokhan; Candan, Abdullah; Erkisi, Aytac; Gencer, Aysenur; Gullu, Hasan Huseyin (IOP PUBLISHING LTD, 2019)The half-Heusler TiRhSb and ZrRhSb alloys in the formation of face-centered cubic MgAgAs-type structure, which conforms to the F (4) over bar 3m space group with 216 as the space number, have been investigated using ... -
Investigation of structural, electronic and lattice dynamical properties of XNiH3 (X = Li, Na and K) perovskite type hydrides and their hydrogen storage applications
Gencer, Aysenur; Surucu, Gokhan (PERGAMON-ELSEVIER SCIENCE LTD, 2019)XNiH3 (X = Li, Na, and K) perovskite type hydrides have been studied by using Density Functional Theory (DFT) and these materials are found to be stable and synthesizable. The X-ray diffraction patterns have been obtained ... -
MgTiO3Hx and CaTiO3Hx perovskite compounds for hydrogen storage applications
Gencer, Aysenur; Surucu, Gokhan; Al, Selgin (PERGAMON-ELSEVIER SCIENCE LTD, 2019)The first principle calculations are used to investigate hydrogen storage properties of MgTiO3Hx and CaTiO3Hx (x = 0, 3, 6, and 8) perovskite compounds in cubic phase (Pm3 m). In order to examine the stability of these ...
