Linear magnetoelectricity in the Zintl phase pnictides (Ba, Ca, Sr)$\mathrm{Mn}_2\mathrm{(P, As, Sb)}_2$ from first principles calculations
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2024
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| author | Mangeri, John Ovesen, Martin Olsen, Thomas |
| author_facet | Mangeri, John Ovesen, Martin Olsen, Thomas |
| contents | We report a comprehensive set of density functional theory calculations on the family of layered antiferromagnetic manganese pnictides (Ba, Ca, Sr)$\mathrm{Mn}_2\mathrm{(P, As, Sb)}_2$. We characterize all components to the linear magnetoelectric (ME) tensor $α$ which are parsed into their contributions from spin and orbital moments for both lattice-mediated and their clamped-ion electronic analogs. Our main results show that the orbital magnetization components cannot be neglected in these systems. The ME response is dominated by electronic effects with total $α$ values exceeding those of the prototypical $\mathrm{Cr}_2\mathrm{O}_3$ (i.e. $α\simeq$ 6.79 ps/m in $\mathrm{BaMn}_2\mathrm{As}_2$). We also identify a strong correlation with the computed ME susceptibility on pnictogen substitution in the trigonal subfamily albeit with weaker amplitudes ($α\simeq$ 0.2-1.7 ps/m). Additionally, we provide the dependence of these predictions on the Hubbard +U correction, at the level of the local density approximation, which show large variations on the calculated ME coefficients in the tetragonal compounds highlighting the role of strong correlation in these compounds. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2403_15222 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Linear magnetoelectricity in the Zintl phase pnictides (Ba, Ca, Sr)$\mathrm{Mn}_2\mathrm{(P, As, Sb)}_2$ from first principles calculations Mangeri, John Ovesen, Martin Olsen, Thomas Materials Science Strongly Correlated Electrons We report a comprehensive set of density functional theory calculations on the family of layered antiferromagnetic manganese pnictides (Ba, Ca, Sr)$\mathrm{Mn}_2\mathrm{(P, As, Sb)}_2$. We characterize all components to the linear magnetoelectric (ME) tensor $α$ which are parsed into their contributions from spin and orbital moments for both lattice-mediated and their clamped-ion electronic analogs. Our main results show that the orbital magnetization components cannot be neglected in these systems. The ME response is dominated by electronic effects with total $α$ values exceeding those of the prototypical $\mathrm{Cr}_2\mathrm{O}_3$ (i.e. $α\simeq$ 6.79 ps/m in $\mathrm{BaMn}_2\mathrm{As}_2$). We also identify a strong correlation with the computed ME susceptibility on pnictogen substitution in the trigonal subfamily albeit with weaker amplitudes ($α\simeq$ 0.2-1.7 ps/m). Additionally, we provide the dependence of these predictions on the Hubbard +U correction, at the level of the local density approximation, which show large variations on the calculated ME coefficients in the tetragonal compounds highlighting the role of strong correlation in these compounds. |
| title | Linear magnetoelectricity in the Zintl phase pnictides (Ba, Ca, Sr)$\mathrm{Mn}_2\mathrm{(P, As, Sb)}_2$ from first principles calculations |
| topic | Materials Science Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2403.15222 |