First principles calculations of mechanical, electronic, thermoelectric and thermal properties of ZnCu

First principles calculations of mechanical, electronic, thermoelectric and thermal properties of ZnCu

The structural, elastic, electronic, thermoelectric, and thermal properties of ZnCu were investigated using Density Functional Theory (DFT). The Perdew–Burke–Ernzerhof (PBE) exchange-correlation functional within the Generalized Gradient Approximation (GGA) was employed in the Quantum ESPRESSO pack...

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Bibliographic Details
Main Authors: Shashit Kumar Yadav, Subash Dahal, Bhupal Guragain
Format: Article
Language:English
Published: Department of Physics, Mahendra Morang Adarsh Multiple Campus, Tribhuvan University 2025-05-01
Series:Bibechana
Subjects:
ZnCu compound
Quantum Espresso
electronic properties
phonopy
thermoelectric properties
Online Access:https://www.nepjol.info/index.php/BIBECHANA/article/view/79223
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