研究目的
Exploring the topological properties of (LaXo3)2/(LaAlo3)4 (111) superlattices with X = 4d and 5d cations to identify Chern and Z2 topological insulating phases.
研究成果
The metastable ferromagnetic phases of (LaTcO3)2/(LaAlO3)4(111) and (LaPtO3)2/(LaAlO3)4(111) emerge as CI with C = 2 and 1, respectively, at the lateral lattice constant of LaAlO3. The persistence of P321 symmetry, lattice strain, and the inclusion of a realistic Hubbard U term are crucial for these phases. Non-magnetic systems with X = Mo and W are identified as potential candidates for Z2 topological insulators. The study provides a foundation for future experimental efforts to realize and characterize the proposed systems.
研究不足
The study is based on theoretical calculations, and the proposed systems have not yet been synthesized experimentally. The effects observed are interaction-driven and do not appear within DFT/GGA (U = 0 eV) calculations. Increasing static correlation effects also enhances the tendency towards stabilization of trivial Mott insulating phases connected with symmetry lowering.
1：Experimental Design and Method Selection:
Density functional theory calculations including a Coulomb repulsion parameter U were employed to explore the topological properties. The methodology involved the use of the projector augmented wave (PAW) method as implemented in the VASP code, with SOC considered in the second-variational method.
2：Sample Selection and Data Sources:
The study focused on (LaXo3)2/(LaAlo3)4 (111) superlattices with X = 4d and 5d cations.
3：List of Experimental Equipment and Materials:
Computational resources were used for the DFT calculations, with specific parameters such as a plane-wave cutoff energy of 600 eV and a Γ centered k-point grid of 12 × 12 ×
4：Experimental Procedures and Operational Workflow:
The lattice parameter c and the internal coordinates of the superlattice structure were optimized until the Hellman-Feynman forces were less than 1 meV/?. SOC was included with magnetization along the (001) quantization axis.
5：Data Analysis Methods:
Maximally localized Wannier functions (MLWFs) were constructed to calculate the Berry curvatures and the anomalous Hall conductivity (AHC) on a dense k-point mesh.
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