| Yazarlar (5) |
Aytaç Erkişi
Hacettepe Üniversitesi, Türkiye |
Prof. Dr. Gökhan GÖKOĞLU
Karabük Üniversitesi, Türkiye |
|
Gökhan Sürücü
Ahi Evran Üniversitesi, Türkiye |
|
Mehmet Recai Ellialtıoğlu
Hacettepe Üniversitesi, Türkiye |
|
Erdem Kamil Yıldırım
Kırıkkale Üniversitesi, Türkiye |
| Özet |
| Among the class of ABO3-type perovskite oxides, LaMO3 (M=Ga and In) compounds are investigated in cubic (Pm-3m), tetragonal (P4mm), hexagonal (P-3m1), rhombohedral (R-3c) and orthorhombic (Pbnm) phases using generalised gradient approximation (GGA) within the density functional theory. On-site Coulomb interaction is also included in the calculations (GGA + U). After the determination of the stable phase, phase transition pressures have also been calculated. Then, their full structural, mechanical, electronic, optical and vibrational properties have been studied in stable orthorhombic (Pbnm) phase. Both compounds are non-magnetic insulators in their ground states. The energy gaps (Eg) of LaGaO3 and LaInO3 compounds have been found as 3.14 and 2.55 eV, respectively. The calculated elastic constants and phonon dispersion curves confirm the stability of orthorhombic phase mechanically and dynamically. |
| Anahtar Kelimeler |
| ab initio | band calculations | elasticity | Perovskites | phonons |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | PHILOSOPHICAL MAGAZINE |
| Dergi ISSN | 1478-6435 Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q2 |
| Makale Dili | İngilizce |
| Basım Tarihi | 01-2016 |
| Cilt No | 96 |
| Sayı | 19 |
| Sayfalar | 2040 / 2058 |
| Doi Numarası | 10.1080/14786435.2016.1189100 |
| Makale Linki | http://www.tandfonline.com/doi/full/10.1080/14786435.2016.1189100 |
| Atıf Sayıları | |
| WoS | 21 |
| SCOPUS | 23 |
| Google Scholar | 29 |
