Electronic Structure And Magnetism In Metal Element Doped CoO:A First-Principles Study

Magnetic material is a kind of functional material with very wide application.The spin electron technology is a kind of method which will be used in the electronic spin and charge.Wide band gap magnetic semiconductors are widely concerned due to the integration of the magnetic semiconductor devices in the medium characteristics.However,the traditional metal 3d ferromagnetic and the conduction rate of the semiconductor is a great mismatch,which prevents the effective spin injection,making it difficult to achieve in the experiment.Therefore,a new type of magnetic semiconductor with high spin polarization rate is needed.In this paper,the CoO system is selected as the host,and the CoO system is simulated by using the first principle and the electronic structure and magnetic properties of the system are studied.This paper introduces the background and development status of research materials,explains the reasons of choosing materials and the source of material design ideas,analyzes the use of simulation calculation.The theoretical method and calculation flow are introduced.The theoretical basis is provided for simulation calculation.Using the corresponding software,the single element doping of CoO system is studied.The influence of different concentration elements doping and different approximation methods on the magnetic and electronic structure of the doped system is studied.The influence of the 3d metal elements in the same column of the periodic table on the magnetic and electronic structure of the doped system is studied.The concentration of La in the system has an effect on the energy band structure and density of states and the total charge density of the system.The total magnetic moment of the whole system is almost no effect.The structure of the system is calculated by LDA and PBE method.It is verified that the parameters of the single transition metal element doped CoO are feasible,and the semiconductor doped materials with high spin polarization ratio are predicted by comparing different doping system.