Magnetic structure and electronic properties of mixed-metal Ruddlesden-Popper oxide LaSrCo$_{1/2}$Fe$_{1/2}$O$_4$
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| Format: | Preprint |
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2024
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| author | Fazlizhanova, Dina I. Batulin, Ruslan G. Chupakhina, Tatiana I. Deeva, Yulia. A. Levchenko, Sergey V. |
| author_facet | Fazlizhanova, Dina I. Batulin, Ruslan G. Chupakhina, Tatiana I. Deeva, Yulia. A. Levchenko, Sergey V. |
| contents | Atomic, electronic, and magnetic structure of LaSrCo$_{1/2}$Fe$_{1/2}$O$_4$ mixed-metal Ruddlesden-Popper oxide is investigated theoretically using self-consistent ACBN0 DFT + $U$ approach. We show that the electronic and magnetic properties strongly depend on the distribution of transition-metal and La/Sr ions in the lattice. Fe-Fe exchange is found to be antiferromagnetic, whereas Co-Co and Fe-Co exchange is ferromagnetic. We find that Co spin states depend on the distribution in both La/Sr and transition-metal ions. The most energetically favorable configuration is ferromagnetic, whereas the majority of metastable configurations are antiferromagnetic. LaSrCo$_{1/2}$Fe$_{1/2}$O$_4$ was synthesized using spray-pyrolysis method. Magnetization measurements revealed antiferromgnetic behavior, thus indicating presence of metastable configurations in the synthesized material. In addition, we show that in complex systems, such as mixed-metal Ruddlesden-Popper phases, Hubbard $U$ values have to be determined for each crystallographically non-equivalent site. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2407_00376 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Magnetic structure and electronic properties of mixed-metal Ruddlesden-Popper oxide LaSrCo$_{1/2}$Fe$_{1/2}$O$_4$ Fazlizhanova, Dina I. Batulin, Ruslan G. Chupakhina, Tatiana I. Deeva, Yulia. A. Levchenko, Sergey V. Materials Science Atomic, electronic, and magnetic structure of LaSrCo$_{1/2}$Fe$_{1/2}$O$_4$ mixed-metal Ruddlesden-Popper oxide is investigated theoretically using self-consistent ACBN0 DFT + $U$ approach. We show that the electronic and magnetic properties strongly depend on the distribution of transition-metal and La/Sr ions in the lattice. Fe-Fe exchange is found to be antiferromagnetic, whereas Co-Co and Fe-Co exchange is ferromagnetic. We find that Co spin states depend on the distribution in both La/Sr and transition-metal ions. The most energetically favorable configuration is ferromagnetic, whereas the majority of metastable configurations are antiferromagnetic. LaSrCo$_{1/2}$Fe$_{1/2}$O$_4$ was synthesized using spray-pyrolysis method. Magnetization measurements revealed antiferromgnetic behavior, thus indicating presence of metastable configurations in the synthesized material. In addition, we show that in complex systems, such as mixed-metal Ruddlesden-Popper phases, Hubbard $U$ values have to be determined for each crystallographically non-equivalent site. |
| title | Magnetic structure and electronic properties of mixed-metal Ruddlesden-Popper oxide LaSrCo$_{1/2}$Fe$_{1/2}$O$_4$ |
| topic | Materials Science |
| url | https://arxiv.org/abs/2407.00376 |