研究目的
Investigating the two-dimensional fluorine arrangement in a perovskite nickel oxyfluoride (NdNiO2F) with a large orthorhombic distortion and its electronic structure.
研究成果
The crystal and electronic structures of NdNiO2F were studied using band calculations based on the density functional theory. Structural screening of NdNiO2F revealed that fluorine atoms preferably occupy the 8d site of the orthorhombic perovskite structure with cis configuration, resulting in 2D fluorine distribution. Structural optimization including epitaxial strain and subsequent electronic state calculation reproduced both the experimental out-of-plane lattice constant and the insulating nature of NdNiO2F with a direct band gap of 2.0 eV.
研究不足
The study is theoretical and relies on computational models. Experimental validation is needed to confirm the findings.
1：Experimental Design and Method Selection:
Density functional theory (DFT) band calculations were used to investigate the crystal and electronic structures of NdNiO2F. The sample structures were prepared by substituting fluorine atoms for 1/3 of the oxygen atoms in the precursor NdNiO
2：2F. The sample structures were prepared by substituting fluorine atoms for 1/3 of the oxygen atoms in the precursor NdNiOSample Selection and Data Sources:
3. 2. Sample Selection and Data Sources: A simple-orthorhombic Bravais lattice of NdNiO2F, which is a √2 × √2 × 2 supercell of the pseudocubic cell and contains 12 oxygen atoms, was used.
3：List of Experimental Equipment and Materials:
Vienna Ab initio Simulation Package (VASP) was used for the calculations.
4：Experimental Procedures and Operational Workflow:
The lattice constants and atomic positions were optimized, such that the residual force on the atoms and stress on the cells were smaller than
5：01 eV/? and 05 GPa, respectively. Data Analysis Methods:
The total energy and the electronic band structures were determined. Three types of antiferromagnetic states (G/A/C-AFM) and a ferromagnetic state were assumed for magnetic orderings of Ni2+ ions.
独家科研数据包，助您复现前沿成果，加速创新突破
获取完整内容
