Ab initio study of the thermodynamic, electronic and optical properties of WC (Bh) phase ZnO under pressure
作者： Muhammad Adnan Kamboh , Hai Wang , Lirui Wang , Lei Hao , Yanan Su
DOI: 10.1016/J.MSEB.2020.115008
关键词:
摘要: Abstract The present investigation highlights the structural, thermodynamic, electronic, and optical properties of WC (Bh) phase ZnO calculated by means first principles Debye model approach. Acquired results revealed that pressure-induced transitions followed sequence (B4 → WC → B2). trend thermodynamic with temperature pressure has been discussed. Hybrid Functional (B3LYP) was employed to explore bands properties. band gap under is fitted well a quadratic equation. Calculations demonstrate an increase in increasing leads blue shift validates insulator, whereas negative real part dielectric function e1(ω) indicates it possesses metallic behaviour at around 21.9 & 23.5 eV. relation between absorption constant examined detail. This exploration demonstrates potential for technological applications.
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