Browsing by Keywords "First principles calculation"

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Structural, electronic, and mechanical properties of A3Mn2O7 (A = Sr, Ca): ab initio calculation

Şimsek, Ş.; Koç, H.; Mamedov, Amirullah M.; Özbay, Ekmel (Taylor & Francis, 2019)

In the present study, the structural, electronic, optical, and mechanical properties of the Ruddlesden-Popper type oxide compounds are investigated by means of density functional theory. In our calculation, spin polarized ...
A theoretical study on silicon and III-V compound nanotubes

Durgun, Engin; Çıracı, Salim (TÜBİTAK, 2005)

In this paper we present a theoretical study on single-wall silicon and III-V compound nanotubes. First principles plane wave calculations within density functional theory are used to predict energetics and electronic ...