Electronic, Elastic, Vibrational and Thermodynamic Properties of HfIrX (X = As, Sb and Bi) Compounds: Insights from DFT-Based Computer Simulation
Yazarlar (4)
Nihat Arıkan Kırşehir Ahi Evran Üniversitesi, Türkiye
Gökçen Dikici Yıldız Kirikkale Üniversitesi, Türkiye
Yasin Göktürk Yıldız Kirikkale Üniversitesi, Türkiye
Prof. Dr. Ahmet İYİGÖR Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Journal of Electronic Materials | ||
| Dergi ISSN | 0361-5235 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 05-2020 |
| Kabul Tarihi | 17-02-2020 | Yayınlanma Tarihi | 27-02-2020 |
| Cilt / Sayı / Sayfa | 49 / 5 / 3052–3062 | DOI | 10.1007/s11664-020-08029-6 |
| Makale Linki | http://link.springer.com/10.1007/s11664-020-08029-6 | ||
| Özet |
| Ab-initio calculations were performed to reveal and thoroughly understand the structural, electronic, elastic, thermodynamic and vibrational properties of HfIrX (X = As, Sb and Bi) compounds in the C1b phase. Basic physical characteristics, such as bulk modulus, pressure derivative of bulk modulus, anisotropy factor, shear modulus, Poisson’s ratio, Cauchy pressure, elastic constants and Young’s modulus were obtained and some of them were compared with those in the literature. Electronic band structure, the density of states and phonon dispersion curves were obtained and compared with current theoretical calculations. It was concluded according to current band structure calculations that the HfIrAs and HfIrBi compounds showed semimetal characteristics, while the HfIrSb compound behaves as a semiconductor. It was determined based on phonon calculations that all three compounds were dynamically … |
| Anahtar Kelimeler |
| Ab-initio | DFT | elastic constant | electronic structure | phonon | thermodynamic |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 52 |
| Scopus | 23 |
| Web of Science | 39 |