Half-metalicity, mechanical, optical, thermodynamic, and thermoelectric properties of full Heusler alloys Co2TiZ (Z = Si; Ge; Sn)

• Published in: Optical and quantum electronics Vol. 55; no. 6
• Main Authors: Raïâ, M. Y., Masrour, R., Hamedoun, M., Kharbach, J., Rezzouk, A., Hourmatallah, A., Benzakour, N., Bouslykhane, K.
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.06.2023; Springer Nature B.V
• Subjects: Characterization and Evaluation of Materials; Computer Communication Networks; Elastic properties; Electrical Engineering; Electrical resistivity; Ferromagnetism; First principles; Germanium; Heusler alloys; Lasers; Magnetic moments; Mathematical analysis; Mechanical properties; Optical Devices; Optical properties; Optics; Optoelectronics; Photonics; Physics; Physics and Astronomy; Polarization (spin alignment); Power factor; Seebeck effect; Silicon; Stiffness; Thermal conductivity; Thermodynamics; Thermoelectricity; Tin; Optical and thermoelectric properties; Half-metallic; Elastic constants; DFT
• ISSN: 0306-8919; 1572-817X
• DOI: 10.1007/s11082-023-04793-x

We have predicted Co 2 TiZ (Z = Si; Ge and Sn) full Heusler alloys are being a half-metallic ferromagnet by the first-principle calculations using FPLAPW based on DFT. The mechanical properties like stability, hardness, stiffness, ductility and brittleness were explored are determined by simulated elastic constants. The electronic band gap of three compounds is found. The total magnetic moment is around 2 μ B . The half-metallic ferromagnetic with completely spin polarization was found. Subsequently, the thermodynamic quantities are also estimated. The optical properties of the bulk structures have confirmed its semiconducting behavior and its main optical response occurred in the infrared and visible ranges and the very low loss in the same region with existence absorption of these compounds, make them as suitable for optoelectronic applications. The thermoelectric properties are evaluated and discussed on the basis of the parameters as the Seebeck coefficients, electrical conductivity coefficients, thermal conductivity coefficients and power factor.