The Density Functional Theory Study Of ZrO₂ Material

Zirconium oxide?ZrO₂?has good stability on chemistry and thermodynamics.And it has been used in many important fields.But there are few studies about its magnetism.As a new type of transition metal oxide material,ZrO₂ has the potential to become an excellent diluted magnetic semiconductor.Using the first-principles calculation method which is based on the density functional theory?DFT?and projection-preserving plane wave?PAW?,this paper studies the effects of the space vacancies,Zr vacancies,Co-doped and Ni-doped cubic zirconia?c-ZrO₂?96 atoms in the superstructure of the electronic structure and magnetic properties.The main research contents and conclusions of this thesis are as follows:The paper first introduces the background of the topic,research status and research contents.In Chapter 2,we introduce the software and the theory of calculation.In the main part of the paper,the three or four chapter deals with the perfect ZrO₂ electronic structure and the crystal structure,electronic structure and magnetic properties of c-ZrO₂containing with O or Zr vacancies,Co doping and Ni doping respectively.The main contents are charge density,spin density and density of states.Finally,the conclusion is obtained by contrast.The study found that perfect c-ZrO₂ and c-ZrO₂ containing vacancies do not have magnetic moment in themselves.But the single doping of Co and Ni can produce a magnetic moment,and the magnetic moment mainly concentrates on the doped transition metal atom and the eight oxygen atoms around it.With the further research of the magnetic coupling under different doping distances between diatomics and c-Zr O₂,it is found that dual Co-doped c-ZrO₂ ferromagnetic and antiferromagnetic states coexist.And dual Ni doped c-ZrO₂ is ferromagnetic state.This can approve that Ni-doped c-ZrO₂ can exist long-range ferromagnetic coupling to produce collective macroscopic magnetic.