Out-of-plane magnetic anisotropy in bulk ilmenite CoTiO3
Out-of-plane magnetic anisotropy in bulk ilmenite CoTiO3
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DOI：
10.1103/physrevb.105.144425
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发表时间：
2022-04-20
影响因子：
3.7
通讯作者：
Ayuela, A.
中科院分区：
文献类型：
--
作者：
Arruabarrena, M.;Leonardo, A.;Ayuela, A.
采用广义梯度近似和Hubbard校正方法，在密度泛函理论的框架下，对块状钛铁矿CoTiO 3的结构、电子和磁性进行了分析.我们发现由反铁磁耦合的铁磁ab平面组成的G型反铁磁结构是系统的基态，与实验结果一致。此外，钛酸钴提出了两个临界温度相关的层间和层内磁有序的破坏。这将导致即使在高于Neel温度的温度下，各个平面也保持铁磁性。当自旋-轨道耦合包括在我们的计算中，我们发现一个平面外的磁各向异性，它可以转换为一个平面内的各向异性与对应于约2.5%的Ti取代Co，与实验预期一致的小掺杂的电子。因此，我们提出了一个无序相关的研究散装CoTiO 3的磁各向异性，这将决定其磁振子的性质，包括拓扑方面。
Structural, electronic, and magnetic properties of bulk ilmenite CoTiO3 are analyzed in the framework of density functional theory, using the generalized gradient approximation and Hubbard-corrected approaches. We find that the G-type antiferromagnetic structure, which consists of antiferromagnetically coupled ferromagnetic ab planes, is the ground state of the system, in agreement with experiments. Furthermore, cobalt titanates present two critical temperatures related to the breaking of the inter- and intralayer magnetic ordering. This would result in the individual planes remaining ferromagnetic even at temperatures above the Neel temperature. When spin-orbit coupling is included in our calculations, we find an out-of-plane magnetic anisotropy, which can be converted to an in-plane anisotropy with a small doping of electrons corresponding to about 2.5% Ti substitution for Co, consistent with experimental expectations. We thus present a disorder-dependent study of the magnetic anisotropy in bulk CoTiO3, which will determine its magnon properties, including topological aspects.