Electronic nature, optical and mechanical properties of M2Pt2O7 (M = Sc, Y and La) pyrochlores: A DFT study
Yazarlar (3)
Doç. Dr. Ayşenur Gencer Karamanoğlu Mehmetbey Üniversitesi, Türkiye
Prof. Dr. Abdullah CANDAN Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Aytaç Erkişi Pamukkale Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Physica B Condensed Matter (Q2) | ||
| Dergi ISSN | 0921-4526 Dergi Bilgileri (2021) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 01-2021 |
| Cilt / Sayı / Sayfa | 607 / 1 / – | DOI | 10.1016/j.physb.2021.412862 |
| Makale Linki | http://dx.doi.org/10.1016/j.physb.2021.412862 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| Abstract M 2 P t 2 O 7 (M= S c, Y, and L a) pyrochlores, which are crystalline in face centered cubic (FCC) structure, have been investigated by Generalized Gradient Approximation (GGA) and meta-Generalized Gradient Approximation (meta-GGA) based on Density Functional Theory (DFT). The well-optimized structural parameters have been obtained during the relaxation process and the calculated negative formation enthalpies show their thermodynamic stability and structural synthesizability. Also, the electronic nature have been found to be semiconducting with band gaps as E g= 1.80 eV (GGA) and 2.49 eV (mBJ) for S c 2 P t 2 O 7, E g= 1.49 eV (GGA) and 2.20 eV (mBJ) for Y 2 P t 2 O 7, and E g= 0.98 eV (GGA) and 1.75 eV (mBJ) for L a 2 P t 2 O 7. The calculated mechanical properties indicate that the materials are mechanically stable and it has been found that they are ductile and hard materials. The … |
| Anahtar Kelimeler |
| Density functional theory | Electronic properties | Mechanical properties | Optical properties | Pyrochlores | Semiconductor |
Science Direct
Electronic nature, optical and mechanical properties of M2Pt2O7 (M = Sc, Y and La) pyrochlores: A DFT study
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Scopus | 5 |
| Google Scholar | 5 |