| Yazarlar |
Nihat Arıkan
Kırşehir Ahi Evran Üniversitesi, Türkiye |
|
Gökçen Dikici Yıldız
Kırıkkale Üniversitesi, Türkiye |
|
Yasin Göktürk Yıldız
Kırıkkale Üniversitesi, Türkiye |
Doç. Dr. Ahmet İYİGÖR
Kırşehir Ahi Evran Üniversitesi, Türkiye |
| 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 C1(b) 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 stable. Various thermodynamic properties, such as heat capacity, thermal expansion coefficient values and Gruneisen parameter were calculated under constant volume and constant pressure by using Gibbs2 code within the Quasi-harmonic approach, and these results are discussed. |
| Anahtar Kelimeler |
| Ab-initio, DFT, elastic constant, electronic structure, phonon, thermodynamic |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | Journal of Electronic Materials |
| Dergi ISSN | 0361-5235 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 02-2020 |
| Cilt No | 49 |
| Sayı | 5 |
| Sayfalar | 3052 / 3062 |
| Makale Linki | http://link.springer.com/10.1007/s11664-020-08029-6 |
