Browsing by Subject Ab initio calculations

Showing results 1 to 11 of 11
Issue DateTitleAuthor(s)
2014Ab initio calculations of martensitic phase behavior in Ni2FeGa magnetic shape memory alloysSoykan, C.; Özdemir Kart, Sevgi ; Sevik, C.; Çagin, T.
2023An ab initio study on half-metallicity and lattice dynamics stability of ternary half-Heusler vanadium antimonides: VXSb (X = Co, Rh, and Ir)Yıldız, Buğra ; Erkişi, Aytaç 
2008B3-B1 phase transition and pressure dependence of elastic properties of ZnSBilge, Metin ; Kart, Sevgi Özdemir ; Kart, Hasan Hüseyin ; Çagin, T.
2019Characterization and absorption properties of newly synthesized mono azo dyes: Experimental and theoretical approachAtay, Ç.K.; Özdemir Kart, Sevgi ; Gökalp, M.; Tuğrul, Özlem; Tilki, T.
2016First principles investigations of hgx (X=S, Se and Te)Düz,Ismahan; Erdem, İsa ; Özdemir Kart, Sevgi ; Kuzucu, Veysel 
2010First principles studies of SnO at different structuresErdem, İsa ; Kart, H.H.; Cagin, T.
2019First principles study on new half-metallic ferromagnetic ternary zinc-based sulfide and telluride (Zn3VS4 and Zn3VTe4)Erkişi, Aytaç ; Yildiz, B.; Demir, K.; Surucu, G.
2019First principles study on the structural, electronic, mechanical and lattice dynamical properties of XRhSb (X = Ti and Zr) paramagnet half-Heusler antimonidesSurucu, G.; Candan, A.; Erkişi, Aytaç ; Gencer, A.; Güllü, H.H.
2022The First-Principles Study On The Investigation of Magnetic and Electronic Properties of Ga4X3Mn (X = P and As)Erkişi, Aytaç 
2024Point defects in Dirac semimetal BeN4 monolayer and their interaction with gas moleculesErdem, İsa ; Bilican, F. ; Kart, H.H.; Kart, S.O. ; Ersan, F.
2015Synthesis and characterization of three novel Schiff base compounds: Experimental and theoretical studyTunay Taşlı, Pınar ; Bayrakdar, Alpaslan; Özen Karakuş, Özlem ; Kart, Hasan Hüseyin ; Koc, Y.