研究目的
Theoretical study of the effects of crystal structure and Mn and Co substitutions for Cd on the electronic structure of the topological material Cd3As2.
研究成果
The electronic structure of cubic Cd3As2 differs significantly from that of a Dirac semimetal, characteristic of the tetragonal phase. Co substitution for Cd in Cd3As2 results in a density of states similar to that of magnetic semiconductors, while Mn substitution does not produce such a characteristic minimum at the Fermi energy. Co doping is more promising than Mn doping for producing Cd3As2-based magnetic materials.
研究不足
The study is theoretical and relies on computational models, which may not fully capture all experimental conditions and material behaviors.
1：Experimental Design and Method Selection:
Density functional theory calculations were performed using the Quantum Espresso software suite with an exchange-correlation generalized gradient approximation (GGA) functional and PAW pseudopotentials, which take into account spin–orbit coupling.
2：Sample Selection and Data Sources:
The study focused on tetragonal and cubic Cd3As2, as well as Cd3 – xMnxAs2 and Cd3 – xCoxAs2 crystals.
3：List of Experimental Equipment and Materials:
Computational resources at the Joint Supercomputer Center, Russian Academy of Sciences, and the Uran supercomputer were used.
4：Experimental Procedures and Operational Workflow:
The lattice parameters and atomic coordinates of each compound were refined by relaxing the system at constant zero pressure. The relaxation was stopped when interatomic forces were less than 3 meV/?.
5：Data Analysis Methods:
The band structure and density of states were calculated and analyzed.
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