First-principles calculations to investigate the structural, electronic, elastic, vibrational and thermodynamic properties of the full-Heusler alloys X2ScGa (X = Ir and Rh)
Yazarlar (3)
Prof. Dr. Murat ÇANLI Kırşehir Ahi Evran Üniversitesi, Türkiye
Doç. Dr. Esin İLHAN Kırşehir Ahi Evran Üniversitesi, Türkiye
Nihat Arıkan Osmaniye Korkut Ata University, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Materials Today Communications (Q2) | ||
| Dergi ISSN | 2352-4928 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 03-2021 |
| Cilt / Sayı / Sayfa | 26 / 1 / 1–9 | DOI | 10.1016/j.mtcomm.2020.101855 |
| Makale Linki | http://dx.doi.org/10.1016/j.mtcomm.2020.101855 | ||
| Özet |
| This study has investigated ab initio pseudopotential calculations on the structural, electronic, elastic, vibrational and thermodynamic properties of the full-Heusler X2ScGa (X = Ir and Rh) alloys. The calculations have taken place under consideration of the generalized gradient approximation (GGA) of the density functional theory (DFT) with using the plane-wave ab initio pseudopotential method. According to the calculations, the major contribution to electronic states at the Fermi energy has been achieved by d orbitals, revealing a more active role for transition metals Ir (Rh) and Sc atoms. The reckonings point out that the Ir2ScGa and Rh2ScGa have metallic behavior at the equilibrium lattice constant with the density of states (DOS) at the Fermi level (N (EF)) of 1.412 states/eV and 1.821 states/eV, respectively. The results of the elastic constants showed that these compounds met the criteria for Born mechanical … |
| Anahtar Kelimeler |
| Ab-initio | Electronic band structure | Elastic constants | Phonon | Thermodynamic properties |
Science Direct
First-principles calculations to investigate the structural, electronic, elastic, vibrational and thermodynamic properties of the full-Heusler alloys X2ScGa (X = Ir and Rh)
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| WoS | 17 |
| SCOPUS | 20 |
| Google Scholar | 31 |