Substitution Effects in Spin-Polarized MAX Phases

• Published in: Magnetochemistry Vol. 9; no. 6
• Main Authors: Fedorova, Natalja A, Kovaleva, Alena V, Olshevskaya, Julia S, Ivanova, Daria A, Kozak, Victoria V, Shubin, Alexander A, Tarasov, Anton S, Varnakov, Sergey N, Ovchinnikov, Sergei G, Moshkina, Evgeniya M, Maximova, Olga A, Avramov, Pavel V, Tomilin, Felix N
• Format: Journal Article
• Language: English
• Published: MDPI AG 01-05-2023
• Subjects: Chromium; Density functionals; Electric properties; Gaussian processes; Identification and classification; Iron; Magnetic properties; Methods; Transition metal compounds; Russia
• ISSN: 2312-7481; 2312-7481
• DOI: 10.3390/magnetochemistry9060147

The use of spintronic devices with a tunable magnetic order on small scales is highly important for novel applications. The MAX phases containing transition metals and/or magnetic ion-substituted lattices attract a lot of attention. In this study, the magnetic and electronic properties of (Cr[sub.4-x] Fe[sub.x] )[sub.0.5] AC (A = Ge, Si, Al) compounds were predicted and investigated within the density functional theory. It was established that single-substituted (Cr[sub.3] Fe[sub.1] )[sub.0.5] AC (A = Ge, Si, Al) lattices are favorable in terms of energy. An analysis of the magnetic states of the MAX phases demonstrated that their spin order changes upon substitution of iron atoms for chromium ones. It was found that mostly the (Cr[sub.4-x] Fe[sub.x] )[sub.0.5] GeC and (Cr[sub.4-x] Fe[sub.x] )[sub.0.5] AlC lattices acquire a ferrimagnetic state in contrast to (Cr[sub.4-x] Fe[sub.x] )[sub.0.5] SiC for which the ferromagnetic spin order dominates. It was pointed out that the atomic substitution could be an efficient way to tune the magnetic properties of proposed (Cr[sub.4-x] Fe[sub.x] )[sub.0.5] AC (A = Ge, Si, Al) MAX phases.