Exposed Surface and Confinement Effects on the Electronic, Magnetic, and Mechanical Properties of LaTiO₃ Slabs
Exposed Surface and Confinement Effects on the Electronic, Magnetic, and Mechanical Properties of LaTiO₃ Slabs
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暴露表面和约束对 LaTiO₃ 板电子、磁性和机械性能的影响
DOI：
10.1109/tmag.2021.3060759
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发表时间：
2021
影响因子：
2.1
通讯作者：
E. Carvajal
中科院分区：
文献类型：
--
作者：
J. E. Antonio;J. M. Cervantes;J. Rosas;M. Romero;R. Escamilla;E. Carvajal
采用密度泛函理论研究了量子限制效应和表面效应对LaTiO 3（LTO）钙钛矿结构、电学、磁学和力学性能的影响。通过改变厚度和暴露表面，提出了LTO平板模型，并以LaO和TiO2为终端。结果表明，氧化镧终止的LTO板具有金属行为，而与TiO 2终止的LTO板是半导体。最薄的平板与氧化镧终止揭示了反铁磁秩序，和其他剩余的系统是亚铁磁性的。力学性能表明杨氏模量随着厚度的增加而逐渐增加，而Pugh标准表明它们是脆性的。最后，泊松关系表明它们是离子共价的。
Quantum confinement and surface effects on the structural, electronic, magnetic, and mechanical properties of LaTiO3 (LTO) perovskite slabs were studied using the density functional theory. The LTO slab models were proposed by varying the thickness and the exposed surface, with LaO and TiO2 terminations. Results showed that the LaO-terminated LTO slabs have metallic behavior, whereas the LTO slabs with a TiO2 termination are semiconductors. The thinnest slab with an LaO termination reveals an antiferromagnetic order, and the other remaining systems are ferrimagnetic. Mechanical properties show a gradual increase in Young’s modulus with increasing thickness whereas Pugh’s criterion indicates that they are brittle. Finally, the Poisson relationship shows that they are ionic covalent.