Güncel Gönderiler: Yayın Koleksiyonu
Toplam kayıt 48, listelenen: 41-48
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Electronic and lattice dynamical properties of Ti2SiB MAX phase
(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 ... -
Investigation of structural, electronic and lattice dynamical properties of XNiH3 (X = Li, Na and K) perovskite type hydrides and their hydrogen storage applications
(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
(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 ... -
First principles study on the structural, electronic, mechanical and lattice dynamical properties of XRhSb (X = Ti and Zr) paramagnet half-Heusler antimonides
(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 ... -
The electronic and elasticity properties of new half-metallic chalcogenides Cu(3)TMCh(4) (TM = Cr, Fe and Ch = S, Se, Te): an ab initio study
(TAYLOR & FRANCIS LTD, 2019)The ternary copper-based chalcogenides Cu(3)TMCh(4) (TM = Cr, Fe and Ch = S, Se, Te), which have simple cubic (SC) crystal structure and conform to space group with 215 space number, have been investigated by spin-polarised ... -
Transition metal-doped janus monolayer SMoSe with excellent thermal spin filter and spin Seebeck effect
(ELSEVIER, 2019)Motivated by the recent experimental synthesis of the novel janus monolayer SMoSe, we propose the design of spin caloritronic material based on transition metal-doped SMoSe monolayer. Using density functional theory combined ... -
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 ... -
Density functional theory (DFT) study of BaScO3H0.5 compound and its hydrogen storage properties
(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: ...
