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)
Z. Charifi University Mohamed Boudiaf Of M‘Sila, Cezayir
H. Baaziz University Mohamed Boudiaf Of M‘Sila, Cezayir
S. Noui Université De Batna 1, Cezayir
Ş Uǧur
Gazi Üniversitesi, Türkiye
Gazi Üniversitesi, Türkiye
G. Uǧur
Gazi Üniversitesi, Türkiye
Gazi Üniversitesi, Türkiye
Prof. Dr. Ahmet İYİGÖR Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Abdullah CANDAN Kırşehir Ahi Evran Üniversitesi, Türkiye
Y. Al-Douri
Universiti Malaysia Perlis, Malezya
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 | http://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 α or β 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 … |
| Anahtar Kelimeler |
| Ab initio calculations | Electronic materials | 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 | |
| Google Scholar | 28 |
| Scopus | 23 |