Structural, elastic, electronic and phonon properties of SnX2O4 (X= Mg, Zn, Cd) spinel from density functional theory
Yazarlar (2)
Gökay Uʇur
Gazi Üniversitesi, Türkiye
Gazi Üniversitesi, Türkiye
Prof. Dr. Abdullah CANDAN Kırşehir Ahi Evran Üniversitesi, Türkiye
| Bildiri Türü | Tebliğ/Bildiri | Bildiri Dili | İngilizce |
| Bildiri Alt Türü | Tam Metin Olarak Yayınlanan Tebliğ (Uluslararası Kongre/Sempozyum) | ||
| Bildiri Niteliği | Alanında Hakemli Uluslararası Kongre/Sempozyum | ||
| DOI Numarası | 10.1063/1.4897713 | ||
| Kongre Adı | 10th International Conference of Computational Methods in Sciences and Engineering | ||
| Kongre Tarihi | 04-04-2014 / 07-04-2014 | ||
| Basıldığı Ülke | Basıldığı Şehir | Athens, Greece | |
| Bildiri Linki | http://scitation.aip.org/content/aip/proceeding/aipcp/10.1063/1.4897713 | ||
| Özet |
| First-principle calculations of structural, electronic, elastic and phonon properties of , and compounds are presented, using the pseudo-potential plane waves approach based on density functional theory (DFT) within the generalized gradient approximation (GGA). The computed ground state structural parameters, i.e. lattice constants, internal free parameter and bulk modulus are in good agreement with the available theoretical results. Our calculated elastic constants are indicative of stability of (X=Mg, Zn, Cd) compounds in the spinel structure. The partial density of states (PDOS) of these compounds is in good agreement with the earlier ab-initio calculations. The phonon dispersion relations were calculated using the direct method. Phonon dispersion results indicate that is dynamically stable, while and are unstable. |
| Anahtar Kelimeler |
| dynamical properties | elastic properties | Electronic band structure |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| SCOPUS | 3 |
| Google Scholar | 3 |