Dynamical magnetic charges and linear magnetoelectricity

Abstract

Magnetoelectric (ME) materials are of fundamental interest and have been investigated for their broad potential for technological applications. The search for, and eventually the theoretical design of, materials with large ME couplings present challenging issues. First-principles methods have only recently been developed to calculate the full ME response tensor $\alpha$ including both electronic and ionic (i.e., lattice-mediated) contributions. The latter is proportional to both the Born dynamical electric charge $Z^{\mathrm{e}}$ and its analogue, the dynamical magnetic charge $Z^{\mathrm{m}}$. Here we present a theoretical study of the magnetic charge $Z^{\mathrm{m}}$ and the mechanisms that could enhance it. Using first-principles density-functional methods, we calculate the atomic $Z^{\mathrm{m}}$ tensors in $\mathrm{C}{\mathrm{r}}_2{\mathrm{O}}_3$, a prototypical magnetoelectric, and in KITPite, a fictitious material that has previously been reported to show a strong ME response arising from exchange striction effects. Our results confirm that in $\mathrm{C}{\mathrm{r}}_2{\mathrm{O}}_3$, the $Z^{\mathrm{m}}$ values and resulting ME responses arise only from spin-orbit coupling (SOC) and are therefore rather weak. In KITPite, by contrast, the exchange striction acting on the non-collinear spin structure induces much $Z^{\mathrm{m}}$ values that persist even when SOC is completely absent.

7 pages, 4 figures

References in corpus (5)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Orbital magnetization in periodic insulators
• Full magnetoelectric response of Cr2O3 from first principles
• The Magnetoelectric Effect in Transition Metal Oxides: Insights and the Rational Design of New Materials from First Principles
• Lyddane-Sachs-Teller relationship in linear magnetoelectrics

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• Hidden orders and (anti-)Magnetoelectric Effects in Cr${}_2$O${}_3$ and $\alpha$-Fe${}_2$O${}_3$
• On the sign of the linear magnetoelectric coefficient in Cr${}_2$O${}_3$
• Novel magneto-electric multiferroics from first-principles
• A Self-Adaptive First-Principles Approach for Magnetic Excited States
• Magnetoelectric behavior of breathing kagomé monolayers of ${\mathrm{Nb}}_3{(\mathrm{Cl},\mathrm{Br},\mathrm{I})}_8$ from first-principles calculations
• Emergent surface multiferroicity
• Linear magnetoelectricity in the Zintl phase pnictides (Ba, Ca, Sr)${\mathrm{Mn}}_2{(\mathrm{P},\mathrm{As},\mathrm{Sb})}_2$ from first principles calculations
• Ab Initio Cycloidal and Chiral Magnetoelectric Responses in Cr${}_2$O${}_3$
• Dynamical response of noncollinear spin systems at constrained magnetic moments
• Magnetic precession induced spin accumulation in collinear antiferromagnets