论文标题
探索非共线性抗铁磁抗磁性Antiperovskite Mn $ _3 $ nin
Exploration of the spin-phonon coupling in the noncollinear antiferromagnetic antiperovskite Mn$_3$NiN
论文作者
论文摘要
Mn $ _3b $ n（$ b $ = ni，cu，Zn，sn，ir和pt）形式的抗磁磁性反植物表现出了出色的行为，在这种行为中，巨大的负面热膨胀和手感磁性结构交织在一起。因此，旨在阐明与这种类型材料的磁性顺序和结构有关的磁结构行为，我们通过理论上的第一原理计算了基于锰的替代性替代物MN $ _3 $ nin，作为MN $ $ _3B $ _3B $ n家族的原型。我们通过理解包括手性的非授一性磁性结构时发现了强烈的自旋晶格耦合。为此，我们强调了所选择的交换相关方案的重要性及其对电子，结构和振动自由度的影响。最后，我们在$ m $ - $ r $ - 点上发现了两种不稳定的振动模式，当磁性订购从手性$γ_{4G} $和$γ_{5G} $切换为铁磁时。将后一个耦合视为强旋晶格相互作用的关键特征。
Antiferromagnetic antiperovskites, of the form Mn$_3B$N ($B$ = Ni, Cu, Zn, Sn, Ir, and Pt), have shown an outstanding behavior in which, giant negative thermal expansion and chiral magnetic structures are intertwined. As such, aiming to shed light on the magnetostructural behavior, related to the magnetic ordering and structure of this type of materials, we studied by theoretical first-principles calculations the spin-phonon coupling in the Manganese-based antiperovskite Mn$_3$NiN, as a prototype in the Mn$_3B$N family. We found a strong spin-lattice coupling by means of the understanding of the phonon-dispersion curves obtained when including the chiral noncollinear magnetic structure. To do so, we highlight the importance of the exchange-correlation scheme selected and its influence on the electronic, structural, and vibrational degrees of freedom. Finally, we found two unstable vibrational modes at the $M$- and $R$-points when the magnetic ordering is switched to ferromagnetic from the chiral $Γ_{4g}$ and $Γ_{5g}$. The latter coupling was observed as a key signature of the strong spin-lattice interaction.
