Thermoelectric and half-metallic behavior of the Co2TaAl: a DFT study

• Published in: International nano letters Vol. 10; no. 2; pp. 81 - 88
• Main Authors: Mohebbi, Reza, Boochani, Arash, Rezaee, Sahar
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.06.2020; Springer Nature B.V
• Subjects: Absorption spectra; Chemistry and Materials Science; Density functional theory; Energy gap; Hydrostatic pressure; Materials Science; N-type semiconductors; Nanochemistry; Nanoscale Science and Technology; Nanotechnology; Optical properties; Original Article; P-type semiconductors; Thermoelectricity; Thermoelectric; DFT; Co; Thermodynamic phase diagram; Half-metal; TaAl

The electronic, thermoelectric, optical and thermodynamic stability of the full-Heusler compound Co 2 TaAl is investigated under hydrostatic pressure in the range of (25.4 to − 26.3 GPa) within the framework of the density functional theory and the semi-classical Boltzmann theory using the generaliz...