Stability, magnetic, electronic, elastic, thermodynamic, optical, and thermoelectric properties of Co2TiSn, Co2ZrSn and Co2HfSn Heusler alloys from calculations using generalized gradient approximation techniques

• Published in: Journal of materials science. Materials in electronics Vol. 33; no. 25; pp. 20229 - 20256
• Main Authors: Raïâ, Moulay Youssef, Masrour, Rachid, Hamedoun, Mohamed, Kharbach, Jaouad, Rezzouk, Abdellah, Hourmatallah, Ahmed, Benzakour, Najib, Bouslykhane, Khalid
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.09.2022; Springer Nature B.V
• Subjects: Approximation; Characterization and Evaluation of Materials; Chemical potential; Chemistry and Materials Science; Crystal structure; Density functional theory; Electric properties; Energy gap; Free energy; Heat of formation; Heusler alloys; Magnetic moments; Magnetic properties; Magnetism; Materials Science; Mathematical analysis; Optical and Electronic Materials; Optical properties; Optoelectronic devices; Parameters; Semiconductors; Stability; Thermodynamics; Thermoelectricity; Titanium; Zirconium
• ISSN: 0957-4522; 1573-482X
• DOI: 10.1007/s10854-022-08841-2

Structural, magnetic, electronic, elastic, thermodynamic, optical, and thermoelectric properties of full-Heusler alloys Co 2 YSn (Y = Ti; Zr; Hf) were determined using density functional theory-based WIEN2k code within GGA and GGA + U approximations for exchange correlation functions. The calculated formation energies and elastic parameters demonstrate the stability of these alloys. It was also observed that the studied compounds have a ductile structure and exhibit anisotropic behavior. The magnetic moment of these systems is equal to 2 μ B , which conforms to the Slater–Pauling rule. In addition, the half-metallic ferrimagnetic behavior and good bandgap in the minority spin are showed for all compounds. The optical properties are systematically studied by computing the optical parameters. The existence of bandgaps with minimal energy loss in IR and visible regions makes these materials suitable candidates for optoelectronic devices. The thermoelectric properties of these systems were also examined in terms of temperature and chemical potential.