First principles investigation of LaGaO3 and LaInO3 lanthanum perovskite oxides
Yazarlar (5)
Prof. Dr. Aytaç Erkişi Hacettepe Üniversitesi, Türkiye
Prof. Dr. Gökhan GÖKOĞLU Karabük Üniversitesi, Türkiye
Gökhan Sürücü Kırşehir Ahi Evran Üniversitesi, Türkiye
Recai Ellialtıoğlu
Hacettepe Üniversitesi, Türkiye
Hacettepe Üniversitesi, Türkiye
Erdem Kamil Yıldırım Kirikkale Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Philosophical Magazine (Q2) | ||
| Dergi ISSN | 1478-6435 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 06-2016 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 30-05-2016 |
| Cilt / Sayı / Sayfa | 96 / 19 / 2040–2058 | DOI | 10.1080/14786435.2016.1189100 |
| Makale Linki | http://www.tandfonline.com/doi/full/10.1080/14786435.2016.1189100 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| 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 … |
| Anahtar Kelimeler |
| ab initio | band calculations | elasticity | Perovskites | phonons |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 26 |
| Scopus | 27 |
| Google Scholar | 34 |