Substitution Effects in Spin-Polarized (Cr<sub>4-x</sub>Fe<sub>x</sub>)<sub>0.5</sub>AC (A = Ge, Si, Al) MAX Phases
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...
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| Format: | Article |
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MDPI AG
2023-05-01
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| Series: | Magnetochemistry |
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| Online Access: | https://www.mdpi.com/2312-7481/9/6/147 |
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| author | Natalja A. Fedorova Alena V. Kovaleva Julia S. Olshevskaya Daria A. Ivanova Victoria V. Kozak Alexander A. Shubin Anton S. Tarasov Sergey N. Varnakov Sergei G. Ovchinnikov Evgeniya M. Moshkina Olga A. Maximova Pavel V. Avramov Felix N. Tomilin |
| author_facet | Natalja A. Fedorova Alena V. Kovaleva Julia S. Olshevskaya Daria A. Ivanova Victoria V. Kozak Alexander A. Shubin Anton S. Tarasov Sergey N. Varnakov Sergei G. Ovchinnikov Evgeniya M. Moshkina Olga A. Maximova Pavel V. Avramov Felix N. Tomilin |
| author_sort | Natalja A. Fedorova |
| collection | DOAJ |
| description | 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</sub>Fe<sub>x</sub>)<sub>0.5</sub>AC (A = Ge, Si, Al) compounds were predicted and investigated within the density functional theory. It was established that single-substituted (Cr<sub>3</sub>Fe<sub>1</sub>)<sub>0.5</sub>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</sub>Fe<sub>x</sub>)<sub>0.5</sub>GeC and (Cr<sub>4-x</sub>Fe<sub>x</sub>)<sub>0.5</sub>AlC lattices acquire a ferrimagnetic state in contrast to (Cr<sub>4-x</sub>Fe<sub>x</sub>)<sub>0.5</sub>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</sub>Fe<sub>x</sub>)<sub>0.5</sub>AC (A = Ge, Si, Al) MAX phases. |
| first_indexed | 2024-03-11T02:13:54Z |
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| id | doaj.art-dd45d2e4ad234d85944944b8ae7a2c8a |
| institution | Directory Open Access Journal |
| issn | 2312-7481 |
| language | English |
| last_indexed | 2024-03-11T02:13:54Z |
| publishDate | 2023-05-01 |
| publisher | MDPI AG |
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| series | Magnetochemistry |
| spelling | doaj.art-dd45d2e4ad234d85944944b8ae7a2c8a2023-11-18T11:21:50ZengMDPI AGMagnetochemistry2312-74812023-05-019614710.3390/magnetochemistry9060147Substitution Effects in Spin-Polarized (Cr<sub>4-x</sub>Fe<sub>x</sub>)<sub>0.5</sub>AC (A = Ge, Si, Al) MAX PhasesNatalja A. Fedorova0Alena V. Kovaleva1Julia S. Olshevskaya2Daria A. Ivanova3Victoria V. Kozak4Alexander A. Shubin5Anton S. Tarasov6Sergey N. Varnakov7Sergei G. Ovchinnikov8Evgeniya M. Moshkina9Olga A. Maximova10Pavel V. Avramov11Felix N. Tomilin12Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, RussiaKirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, RussiaDepartment of Chemistry, College of Natural Sciences, Kyungpook National University, 80 Daehak-ro, Buk-gu, Daegu 41566, Republic of KoreaKirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, RussiaKirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, RussiaDepartment of Physical and Inorganic Chemistry, Siberian Federal University, 660041 Krasnoyarsk, RussiaKirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, RussiaKirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, RussiaKirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, RussiaKirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, RussiaKirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, RussiaDepartment of Chemistry, College of Natural Sciences, Kyungpook National University, 80 Daehak-ro, Buk-gu, Daegu 41566, Republic of KoreaKirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, RussiaThe 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</sub>Fe<sub>x</sub>)<sub>0.5</sub>AC (A = Ge, Si, Al) compounds were predicted and investigated within the density functional theory. It was established that single-substituted (Cr<sub>3</sub>Fe<sub>1</sub>)<sub>0.5</sub>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</sub>Fe<sub>x</sub>)<sub>0.5</sub>GeC and (Cr<sub>4-x</sub>Fe<sub>x</sub>)<sub>0.5</sub>AlC lattices acquire a ferrimagnetic state in contrast to (Cr<sub>4-x</sub>Fe<sub>x</sub>)<sub>0.5</sub>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</sub>Fe<sub>x</sub>)<sub>0.5</sub>AC (A = Ge, Si, Al) MAX phases.https://www.mdpi.com/2312-7481/9/6/147MAX phasedensity functional theoryB3LYPspintronicsmagnetic propertieselectronic properties |
| spellingShingle | Natalja A. Fedorova Alena V. Kovaleva Julia S. Olshevskaya Daria A. Ivanova Victoria V. Kozak Alexander A. Shubin Anton S. Tarasov Sergey N. Varnakov Sergei G. Ovchinnikov Evgeniya M. Moshkina Olga A. Maximova Pavel V. Avramov Felix N. Tomilin Substitution Effects in Spin-Polarized (Cr<sub>4-x</sub>Fe<sub>x</sub>)<sub>0.5</sub>AC (A = Ge, Si, Al) MAX Phases Magnetochemistry MAX phase density functional theory B3LYP spintronics magnetic properties electronic properties |
| title | Substitution Effects in Spin-Polarized (Cr<sub>4-x</sub>Fe<sub>x</sub>)<sub>0.5</sub>AC (A = Ge, Si, Al) MAX Phases |
| title_full | Substitution Effects in Spin-Polarized (Cr<sub>4-x</sub>Fe<sub>x</sub>)<sub>0.5</sub>AC (A = Ge, Si, Al) MAX Phases |
| title_fullStr | Substitution Effects in Spin-Polarized (Cr<sub>4-x</sub>Fe<sub>x</sub>)<sub>0.5</sub>AC (A = Ge, Si, Al) MAX Phases |
| title_full_unstemmed | Substitution Effects in Spin-Polarized (Cr<sub>4-x</sub>Fe<sub>x</sub>)<sub>0.5</sub>AC (A = Ge, Si, Al) MAX Phases |
| title_short | Substitution Effects in Spin-Polarized (Cr<sub>4-x</sub>Fe<sub>x</sub>)<sub>0.5</sub>AC (A = Ge, Si, Al) MAX Phases |
| title_sort | substitution effects in spin polarized cr sub 4 x sub fe sub x sub sub 0 5 sub ac a ge si al max phases |
| topic | MAX phase density functional theory B3LYP spintronics magnetic properties electronic properties |
| url | https://www.mdpi.com/2312-7481/9/6/147 |
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