Ab-initio calculations on half-Heusler NiXSn (X = Zr, Hf) compounds: electronic and optical properties under pressure
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Tarih
2017
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Indian Assoc Cultivation Science
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this study, we have investigated the electronic and optical properties of half-Heusler NiXSn (X = Zr, Hf) compounds under pressure by means of first principles calculations. The generalized gradient approximation is used to model exchange-correlation effects. We have estimated a transition from indirect band gap to direct band gap at 50 and 127 GPa for NiZrSn and NiHfSn, respectively. We have also plotted the static dielectric constant versus pressure for both compounds. The obtained results are in agreement with the available experimental and theoretical data.
Açıklama
Anahtar Kelimeler
Half-Heusler compounds, Optical properties, Electronic properties, NiZrSn, NiHfSn
Kaynak
Indian Journal of Physics
WoS Q Değeri
N/A
Scopus Q Değeri
Q2
Cilt
91
Sayı
7
