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J. Korean Ceram. Soc. > Volume 62(1); 2025 > Article
Journal of the Korean Ceramic Society 2025;62(1): 114-131.
doi: https://doi.org/10.1007/s43207-024-00449-y
First-principles calculations to investigate structural, electronic, magnetic mechanical, and thermal properties of half-Heusler alloys CoYGe (Y = Mn, Fe): using GGA and GGA+U potentials
Y. Toual1 , S. Mouchou1, Upasana Rani3, A. Azouaoui1,2, A. Hourmatallah1,2, R. Masrour1, A. Rezzouk1, K. Bouslykhane1, N. Benzakour1
1Laboratory of Solid Physics, Faculty of Sciences, Sidi Mohamed Ben Abdellah University, BP 1796, Fez, Morocco
2Ecole Normale Supérieure, BP 5206, Fes, Morocco
3School of Applied Sciences and Humanitiess, NIET, Greater Noida, Uttar Pradesh, 201310, India
Correspondence  Y. Toual ,Email: yousseftoual83@gmail.com
Received: April 26, 2024; Revised: September 16, 2024   Accepted: September 20, 2024.  Published online: November 25, 2024.
ABSTRACT
In this work, we investigated the structural, electronic, magnetic, mechanical, and thermal properties of the CoYGe alloys. The negative cohesive energies for CoFeGe and CoMnGe affirm the chemical stability of these alloys. Electronic calculations using the GGA potential demonstrate a half-metallicity in both alloys with full spin polarization and total magnetic moments of 3μB and 2μB, respectively. These values agree well with those calculated by the Slater–Pauling rule. The Hub- bard parameter U serves to diminish this characteristic in CoFeGe and entirely abolish it in CoMnGe, while concurrently augmenting its total magnetic moment. Additionally, an examination of the impact of compressive and tensile stress on spin polarization and magnetic moments is underway. The elastic and thermal properties of these alloys affirm their mechanical, dynamic, and thermodynamic stability. Consequently, these alloys are promising for potential applications in spintronics.
Key words: Half-Heusler  · Hubbard correction  · Spintronics  · Mechanical properties  · Thermal properties
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