Electronic, Elastic, Vibrational and Thermodynamic Properties of HfIrX (X = As, Sb and Bi) Compounds: Insights from DFT-Based Computer Simulation
Yükleniyor...
Dosyalar
Tarih
2020
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
SPRINGER
Erişim Hakkı
info:eu-repo/semantics/closedAccess
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.
Açıklama
YILDIZ, Yasin Gokturk/0000-0002-1391-1888; YILDIZ, Gokcen DIKICI/0000-0002-5751-0795
Anahtar Kelimeler
Ab-initio, DFT, elastic constant, electronic structure, phonon, thermodynamic
Kaynak
JOURNAL OF ELECTRONIC MATERIALS
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
49
Sayı
5
Künye
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