研究目的
To investigate the existence of half-metallic ferromagnetism in Hf and Ta doped NiO.
研究成果
The electronic and magnetic properties of NiO doped with Hf and Ta were investigated by using LDA+lo and GGA methods. Half-Metallic ferromagnetism is predicted to be present in doped compounds Hf0.125Ni0.875O and Ta0.125Ni0.875O. Both these compounds exhibit band gap in the spin up direction (majority spin channel) and conducting properties in spin down channel. The DOS and band structure of these two compounds clearly indicate the presence of the half-metallic ferromagnetism in both compounds.
研究不足
The study is theoretical and based on computational methods. Experimental validation is required to confirm the predicted half-metallic ferromagnetism in Hf and Ta doped NiO.
1：Experimental Design and Method Selection:
The calculations were performed using the full-potential linearized augmented plane wave (FP-LAPW) method within the framework of DFT as implemented in WIEN2k package. The generalized gradient approximation (GGA) was used for exchange and correlation potentials.
2：Sample Selection and Data Sources:
A super cell of 16 atoms with Ni8O8 has been constructed in which Hf and Ta atoms are doped into the host NiO such that the super cells are formed as Hf0.125Ni0.875O and Ta0.125Ni0.875O.
3：125Ni875O and Ta125Ni875O.
List of Experimental Equipment and Materials:
3. List of Experimental Equipment and Materials: WIEN2k package for computation, Vesta software for crystal structure plotting.
4：Experimental Procedures and Operational Workflow:
The integration over the irreducible Brillouin zone was performed on 63k points using the Monkhorst-Pack scheme and the self consistent convergence of the total energy was at 10^-4 Ry.
5：Data Analysis Methods:
The electronic structures of Hf and Ta doped NiO were studied by constructing super cells. The DOS and band structure plots were analyzed to predict the half-metallic character.
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