Structural, electronic, elastic and vibrational properties of spinel MgIn2O4 and ZnIn2O4: a first-principles study
Yazarlar (3)
Prof. Dr. Ahmet İYİGÖR
Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Mustafa ÖZDURAN
Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Abdullah CANDAN
Kırşehir Ahi Evran Üniversitesi, Türkiye
| Bildiri Türü | Tebliğ/Bildiri | Bildiri Dili | İngilizce |
| Bildiri Alt Türü | Özet Metin Olarak Yayınlanan Tebliğ (Uluslararası Kongre/Sempozyum) | ||
| Bildiri Niteliği | Alanında Hakemli Uluslararası Kongre/Sempozyum | ||
| Kongre Adı | The 2nd International Turkic World Conference on Chemical Sciences and Technologies (ITWCCST 2016) | ||
| Kongre Tarihi | 26-10-2016 / 30-10-2016 | ||
| Basıldığı Ülke | Makedonya | Basıldığı Şehir | Skopje |
| Özet |
| We have realized a first-principles study of the structural, electronic, elastic and vibrational properties for the AB 2 O 4 cubic spinel structures, using the pseudopotential plane-waves approach based upon density functional theory and implemented in the MedeA-VASP package. We have computed the equilibrium structural parameters: the lattice constant and internal structural parameter. These results agree very well with experimental data. The electronic band structures, total and partial density of states of these materials are given. The electronic calculations reveal that AB 2 O 4 have a direct (Γ-Γ) band gap. We also calculated elastic constants, Bulk and Shear moduli, Young’s moduli and Poisson’s ratios for AB 2 O 4 AB 2 O 4 aggregates. The phonon dispersion curves of these compounds are calculated using the direct method. All results are in agreement with the available experimental data and other … |
| Anahtar Kelimeler |
