Phase transition of Nowotny–Juza NaZnX (X=P, As and Sb) compounds at high pressure: Theoretical investigation of structural, electronic and vibrational properties
Yazarlar (8)
Université Mohamed Boudiaf - M'sila, Cezayir
Université Mohamed Boudiaf - M'sila, Cezayir
Université De Batna 1, Cezayir
Gazi Üniversitesi, Türkiye
Gazi Üniversitesi, Türkiye
Prof. Dr. Ahmet İYİGÖR
Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Abdullah CANDAN
Kırşehir Ahi Evran Üniversitesi, Türkiye
Universiti Malaysia Perlis, Malezya
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Computational Materials Science | ||
| Dergi ISSN | 0927-0256 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 05-2014 |
| Cilt / Sayı / Sayfa | 87 / 1 / 187–197 | DOI | 10.1016/j.commatsci.2014.02.018 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S0927025614001001 | ||
| Özet |
| A theoretical study of structural, electronic, elastic and phonon properties of NaZnX (X = P, As and Sb) compounds is presented by performing ab initio calculations based on density-functional theory using the full-potential linear augmented plane wave (FP-LAPW) and pseudopotential plane wave method. The generalized-gradient approximation (GGA) and the local density approximation (LDA) are chosen for the exchange-correlation energy. The Engel-Vosko (EVGGA) formalism is applied for electronic properties. The calculated structural parameters, such as the lattice constant, bulk modulus, second-order elastic constants, the electronic band structures and the related total density of states and charge density are presented. The high-pressure alpha or beta phase of all compounds is investigated and phase transition pressure from tetragonal to high-pressure phase is determined. We have found that the Nowotny-Juza compounds NaZnP and NaZnAs are direct gap semiconductor at ambient pressure. Our calculations predict that NaZnSb is a metal in all phases. The bonding character and the phase stability of NaZnX (X = P, As and Sb) compounds are discussed. The nature and the size of the band gap of NaZnX (X = P, As and Sb) compounds are associated with the bonding character of two kinds of bonds, namely, Na-X and Zn-X bonds. The elastic constants were derived from the stress-strain relation. Phonon-dispersion curves were obtained using the first principles linear-response approach of the density functional perturbation theory. The influence of the pressure and X atomic number on the electronic structure, structural properties and phonon properties are investigated. (C) 2014 Elsevier B.V. All rights reserved. |
| Anahtar Kelimeler |
| Electronic materials | Ab initio calculations | Electronic structure | Phase transitions |
Science Direct
Phase transition of Nowotny–Juza NaZnX (X=P, As and Sb) compounds at high pressure: Theoretical investigation of structural, electronic and vibrational properties
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| WoS | 23 |
| SCOPUS | 23 |
| Google Scholar | 27 |