Unlocking the Magnetic and Half-Metallic Properties of AMY 2 (A = Cu, Ag; M = Sc, Ti, V, Cr, Mn, Fe; Y = S, Se) Compounds in Chalcopyrite Structure: An Ab Initio Study for Spintronics Applications

Unlocking the Magnetic and Half-Metallic Properties of AMY 2 (A = Cu, Ag; M = Sc, Ti, V, Cr, Mn, Fe; Y = S, Se) Compounds in Chalcopyrite Structure: An Ab Initio Study for Spintronics Applications D. Vijayalakshmi Department of Physics, College of Engineering, Anna University, Chennai 600 025, India Department of Physics, Vels Institute of Science, Technology and Advanced Studies (VISTAS) Pallavaram, Chennai 600117, Tamil Nadu, India https://orcid.org/0009-0009-7568-4607 Tholkappiyan Ramachandran Department of Physics, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Science, Saveetha University, Chennai 602105, India Department of Physics, Khalifa University of Science and Technology, Abu Dhabi P. O. Box 127788, UAE https://orcid.org/0000-0001-6729-5227 G. Jaiganesh Excel Instruments, Gala, No. 9/10 Building No. 2 Dias Industrial Estate, East Sativali Naka – 401208, Vasai, India https://orcid.org/0000-0002-4421-1382 G. Kalpana Department of Physics, College of Engineering, Anna University, Chennai 600 025, India https://orcid.org/0000-0002-2920-7342 Fathalla Hamed Department of Physics, College of Science, United Arab Emirates University, Al-Ain P.O.X. 15551, UAE https://orcid.org/0000-0001-7191-2136

We present an investigation into the magnetism exhibited by AMY 2 compounds characterized by a chalcopyrite structure, where A can be Cu or Ag, M can be Sc, Ti, V, Cr, Mn, or Fe, and Y can be either S or Se. By substituting M atoms at the Ga position of AGaY 2 compounds, the magnetic properties were calculated using the full potential linearized augmented plane wave method under the generalized gradient approximation and local spin density approximation with the WIEN2K code. The obtained spin-polarized results confirmed the presence of ferromagnetic and half-metallic (HM) properties in AMY 2 compounds (A = Cu, Ag; M = Ti, V, Cr, Mn; Y = S, Se), wherein the HM property is preserved through p-d hybridization of p states of Y (S, Se) atoms with d (t 2g ) states of M (M = Ti, V, Cr, Mn) atoms, and minimal contribution of −s states of A (A = Cu, Ag) atoms. The total magnetic moments for AMY 2 compounds were calculated as 1.00, 2.00, 3.00, and 4.00 µ B /f.u. for M = Ti, V, Cr, Mn, respectively. For AFeY 2 compounds (A = Cu, Ag; Y = S, Se), electronic band structures for both up spin and down spin states were identical, suggesting antiferromagnetic behavior at equilibrium, while AScY 2 compounds (A = Cu, Ag; Y = S, Se) exhibited nonmagnetic properties at equilibrium. Overall, the accurate HM properties of AMY 2 materials suggest promising prospects for their utilization in spintronics and magnetic storage device applications.
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