Related Experiment Video
Updated: Nov 15, 2025
Influence of Hybrid Perovskite Fabrication Methods on Film Formation, Electronic Structure, and Solar Cell Performance
Published on: February 27, 2017
Predicting the structural, electronic and magnetic properties of few atomic-layer polar perovskite
Shaowen Xu1, Fanhao Jia1, Shunbo Hu1
1Physics Department, International Center for Quantum and Molecular Structures, Shanghai Key Laboratory of High Temperature Superconductors, Shanghai University, Shanghai 200444, China. renwei@shu.edu.cn and Materials Genome Institute, State Key Laboratory of Advanced Special Steel, School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China.
Abstract:
Density functional theory (DFT) calculations are performed to predict the structural, electronic and magnetic properties of electrically neutral or charged few-atomic-layer (AL) oxides based on polar perovskite KTaO3. Their properties vary greatly with the number of ALs (nAL) and the stoichiometric ratio. In the few-AL limit (nAL ≤ 14), the even AL (EL) systems with the chemical formula (KTaO3)n are semiconductors, while the odd AL (OL) systems with the formula Kn+1TanO3n+1 or KnTan+1O3n+2 are half-metal except for the unique KTa2O5 case which is a semiconductor due to the large Peierls distortions. After reaching a certain critical thickness (nAL > 14), the EL systems show ferromagnetic surface states, while ferromagnetism disappears in the OL systems. These predictions from fundamental complexity of polar perovskite when approaching the two-dimensional (2D) limit may be helpful for interpreting experimental observations later.
More Related Videos
Related Concept Videos
02:27Predicting Molecular Geometry
02:42Valence Bond Theory
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...