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Ab-initio calculations on half-Heusler NiXSn (X = Zr, Hf) compounds: electronic and optical properties under pressure
- Publication Year :
- 2017
- Publisher :
- Indian Assoc Cultivation Science, 2017.
-
Abstract
- WOS: 000407392800007<br />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.
- Subjects :
- 010302 applied physics
Permittivity
Materials science
Condensed matter physics
Electronic correlation
Optical properties
Static dielectric constant
NiHfSn
General Physics and Astronomy
02 engineering and technology
Dielectric
Electronic structure
021001 nanoscience & nanotechnology
01 natural sciences
Molecular physics
Half-Heusler compounds
Ab initio quantum chemistry methods
NiZrSn
Electronic properties
0103 physical sciences
Direct and indirect band gaps
0210 nano-technology
Electronic band structure
Subjects
Details
- Language :
- English
- Database :
- OpenAIRE
- Accession number :
- edsair.doi.dedup.....c9c8f6fbf5a8e5df03a697392da9e3b4