-
本文利用基于密度泛函理论(DFT)的第一性原理计算研究了SrVO3/SrTiO3(111)超晶格的电子结构、电学和磁学性质. 研究结果表明, SrVO3/SrTiO3(111)超晶格可通过调节间隔层SrTiO3的厚度实现铁磁半金属-铁磁绝缘体的转变. SrVO3亚层之间可以通过厚度为2个原子层的SrTiO3间隔层发生层间耦合, 超晶格呈现铁磁半金属态; 当间隔层SrTiO3的厚度等于3个原子层时, 超晶格出现小的带隙(约0.28 eV); 当间隔层SrTiO3的厚度大于3个原子层时, 超晶格出现较大带隙, 呈现铁磁绝缘态. 进一步对SrVO3/SrTiO3界面附近由于Ti-V混合导致的缺陷界面进行研究发现, 界面附近的Ti-V混合对金属-绝缘体转变具有重要的影响: 与理想界面相比, Ti-V混合的缺陷界面更能抑制层间耦合, 诱导超晶格实现铁磁半金属-铁磁绝缘体的转变. 本研究结果为SrVO3/SrTiO3(111)超晶格通过调控间隔层SrTiO3层数实现铁磁半金属-铁磁绝缘体的转变提供了理论依据.In this work, the first-principle calculations based on density functional theory (DFT) are employed to investigate the electronic and magnetic properties of SrVO3/SrTiO3(111) superlattices. The studies show that the transition from ferromagnetic half-metal to ferromagnetic insulator can be achieved by adjusting the thickness of the spacer-layer SrTiO3. The interlayer coupling between the SrVO3 sublayers can occur across two unit-cell (uc) distance of SrTiO3, and the superlattice is ferromagnetic half-metal. When the SrTiO3 sublayers are 3uc, a small band gap (about 0.28 eV) appears in the superlattice. When the SrTiO3 sublayers are more than 3uc, the superlattice has a large band gap and exhibits ferromagnetic insulating state. Further studies show that the Ti-V mixed defects play an important role in realizing the transition of metal-insulator. Compared with the ideal interface, the Ti-V mixed interface can inhibit the interlayer coupling and induce the transition of ferromagnetic half-metal to ferromagnetic insulator. These results provide a theoretical basis for the transition of ferromagnetic half-metal to ferromagnetic insulator by adjusting the number of SrTiO3 layers in SrVO3/SrTiO3(111) superlattices.
-
Keywords:
- superlattice /
- metal-insulator transition /
- ferromagnetic half-metal /
- ferromagnetic insulator








下载: