Document Type : Research

Authors

• Borhan Arghavani Nia ¹
• Erfan cholaki ¹
• Yawar Mohammadi ²

¹ Department of Physics, Ker.C., Islamic Azad University, Kermanshah, Iran.

² Assistant Professor, Department of Physics Education, Farhangian University, P.O. Box 14665-889, Tehran, Iran.

Abstract

In this study, the structural, electronic, magnetic, and optical properties of the half-Heusler alloys were investigated based on density functional theory (DFT) calculations. The electronic structure results reveal that the ScAgMg and TiAgMg compounds exhibit metallic behavior in both spin channels. The analysis of the band structure indicates that TiAgMg possesses a stronger magnetic character than ScAgMg, and due to its intrinsic magnetism, it exhibits a total magnetic moment of 2 μB per formula unit, which precisely follows the Slater–Pauling rule. The calculated chemical stability confirms that TiAgMg is more stable among the studied compounds.

The results of the mechanical and elastic property analysis indicate that both materials exhibit the mechanical stability characteristics of boron, with TiAgMg demonstrating greater stability due to its superior mechanical properties.

The investigation of optical properties demonstrates noticeable optical anisotropy for both compounds, where TiAgMg exhibits superior optical performance, making it a promising candidate for use as an efficient electromagnetic absorber.

Keywords

• Half-Heusler alloys
• DFT
• Electronic properties
• Magnetic behavior
• Optical anisotropy