Linear magnetoelectricity in the Zintl phase pnictides (Ba, Ca, Sr)${\mathrm{Mn}}_2{(\mathrm{P},\mathrm{As},\mathrm{Sb})}_2$ from first principles calculations

Abstract

We report a comprehensive set of density functional theory calculations on the family of layered antiferromagnetic manganese pnictides (Ba, Ca, Sr)${\mathrm{Mn}}_2{(\mathrm{P},\mathrm{As},\mathrm{Sb})}_2$. We characterize all components to the linear magnetoelectric (ME) tensor $\alpha$ 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 $\alpha$ values exceeding those of the prototypical ${\mathrm{Cr}}_2{\mathrm{O}}_3$ (i.e. $\alpha \simeq$ 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 ($\alpha \simeq$ 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.

14 pages (with refs, double column), 7 figures

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