Exploring the Physical and Optoelectronic Properties of Co 2 ZrZ Compounds: Insights from Computational Analysis and Thermoelectric Characterization
Mohammed. Houari,
Smain Mesbah,
Tayeb Lantri
et al.
Abstract:The current study examines the physical properties of Co2ZrZ compounds (Z= Pb, Bi and As) using the Wien2k calculation code. The Anisimov and Gunnarsson approach is used to calculate the Hubbard parameters for Cobalt (Co) and Zirconium (Zr). The results indicate that Co2ZrBi and Co2ZrAs have metallic characteristic, however Co2ZrPb displays semi-metallic behaviour. The energy gap calculations provide values of 0.328 eV (GGA) and 1.102 eV (mBJ-GGA) in the G-X-direction. The valence bands of Co2ZrBi and Co2ZrAs… Show more
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