论文标题
从$ t $ - $ e $ obital杂交的抗铁磁基质中的弱铁磁矩阵中的晶体增长工程和弱铁磁性的起源
Crystal growth engineering and origin of the weak ferromagnetism in antiferromagnetic matrix of orthochromates from $t$-$e$ orbital hybridization
论文作者
论文摘要
我们报告了一项关于准角式质体的有趣磁性特性的实验和理论研究。 Recro $ _3 $家族的大型单晶（re = y，eu，gd，tb，dy，ho，ho，er，tm，yb和lu）化合物已成功种植。中子Laue研究表明获得的单晶质量良好。施加的磁场和依赖温度的磁化测量揭示了它们的内在磁性特性，尤其是抗铁磁（AFM）过渡温度。使用Perdew-Burke-Ernzerhof功能性加Hubbard $ U $方法进行了电子结构的密度功能理论研究。理论上对晶体学信息和磁性进行了系统的优化。 When RE$^{3+}$ cations vary from Y$^{3+}$ and Eu$^{3+}$ to Lu$^{3+}$ ions, the calculated $t$-$e$ orbital hybridization degree and Néel temperature behave similarly to the experimentally-determined AFM transition temperature with variation in cationic radius.我们发现，$ t $ - $ e $ $杂交是各向异性的，导致Cr $^{3+} $ sublattices的磁各向异性。用最近的neighbour $ J_1 $ - $ J_2 $模型对此进行了评估。我们的研究提供了$ T $ - $ e $杂交过程中电子结构的图片，同时更改了离子，并阐明了弱铁磁词的性质，与占主导的抗fiferromagnetism共存。可用的大型Recro $ _3 $单晶建立了一个平台，用于对正质素的进一步研究。
We report a combined experimental and theoretical study on intriguing magnetic properties of quasiferroelectric orthochromates. Large single crystals of the family of RECrO$_3$ (RE = Y, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, and Lu) compounds were successfully grown. Neutron Laue study indicates a good quality of the obtained single crystals. Applied magnetic-field and temperature dependent magnetization measurements reveal their intrinsic magnetic properties, especially the antiferromagnetic (AFM) transition temperatures. Density functional theory studies of the electronic structures were carried out using the Perdew-Burke-Ernzerhof functional plus Hubbard $U$ method. Crystallographic information and magnetism were theoretically optimized systematically. When RE$^{3+}$ cations vary from Y$^{3+}$ and Eu$^{3+}$ to Lu$^{3+}$ ions, the calculated $t$-$e$ orbital hybridization degree and Néel temperature behave similarly to the experimentally-determined AFM transition temperature with variation in cationic radius. We found that the $t$-$e$ hybridization is anisotropic, causing a magnetic anisotropy of Cr$^{3+}$ sublattices. This was evaluated with the nearest-neighbour $J_1$-$J_2$ model. Our research provides a picture of the electronic structures during the $t$-$e$ hybridization process while changing RE ions and sheds light on the nature of the weak ferromagnetism coexisting with predominated antiferromagnetism. The available large RECrO$_3$ single crystals build a platform for further studies of orthochromates.
