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

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...