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Surface Effect on Electronic, Magnetic and Optical Properties of PtCoBi Half-Heusler: A DFT Study

Rezazadeh Hamed, Hantehzadeh Mohamadreza, Boochani Arash

Archives of Metallurgy and Materials

2022

Vol. 67, iss. 1

155--166

The electronic, magnetic, and optical properties of PtCoBi half-Heusler compound [001] surfaces and its bulk state have been investigated in the framework of density functional theory using GGA approximation. The half-metallic behaviors of CoBiterm, CoPt-term and PtBi-term decrease with respect to its bulk state. The spin polarization at the Fermi level is 73.2% for the bulk state, and it is -64.4% and -64.1% for the CoBi-term and PtBi-term, respectively while less polarization has been observed for the CoPt-term. All terminations have given almost similar optical responses to light. Plasmon oscillations for the terminations occur in the range of 12.5 to 14.5 eV (21 to 22 eV) along xx (zz), and it occurs at 23 eV for the bulk state. The refractive index for the bulk and all three terminations is very high in the infrared and visible areas, meaning a very strong metallic trend in these compounds. The phenomenon of super-luminance occurs for the incident light with energy exceeding 5.5 eV for all three terminations, and it occurs in the range of 10 eV for the bulk mode. These terminations show transparent behavior after the energy of 10 eV.