Fisrst Principles Study Of CaO Doped With 3d Transition Metals

The practical application of magnetic resistance innovation technology of the harddisk data read, make hard disk storage capacity obtained the enhancement of the leap,from a few hundred to a few gigabit leap and upgraded to a few hundred G or eventhousands of G. But along with the further development of information technology, peoplehave higher requirements to computer storage capacity and computing speed，preparedusing conventional ferromagnetic materials giant magnetoresistance, because its materialitself spin polarization rate is low, its performance cannot fundamentally promoted further.This led to in the theoretical research and practical application have a huge success of thegiant magnetic resistance, and existed the problem of materials in the further development.For looking for high spin polarization rate of magnetic materials, the researchers had a lotof theoretical and experimental research. At present a class called half-metallicferromagnetism new materials is widely attention. The special band structure with thematerial, make the spin polarization rate reach 100% in the theoryFirstly ,the paper introduces spintronics origin, development, detail description thedevelopment of the important physical theory, and review the characteristics of thematerial from two of the band gap and the magnetic moment, the current has found halfmetal materials, classified half-metallic from band gap source, listed some half-metallicmaterials which the researchers have foundSecondly, a detailed introduction to the theory of the subject researchfoundation-density functional theory, described the development course of the theory ofand inadequate; Detailed introduction based density functional theory, a first principleWIEN2k calculation software, including software involves physics principles andcalculation function, and simple prove the software in the practical use insufficiency.Finally, this paper describes the detailed the whole process of the theoreticalcalculation of CaO doping 3d transition metal elements using WIEN2k software package；use the software with the calculation results and drawing tools, and draw the conclusionthat the band structure and doping compounds of the density of state, analysis the band structure and the characteristics of state density figure, and according to the calculations ofthe total magnetic compounds, from half-metallic materials with electronic structure andmagnetic two features, determine all the doped compounds, which has the half-metalliccharacteristics, for experiments and practical application reserved material.