以第一原理計算研究雙鈣鈦礦中鉍基底的磁性半金屬

胡家瑒

doi:10.6342/NTU201800144

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以第一原理计算研究双钙钛矿中铋基底的磁性半金属

Half-metallic materials study of the double perovskites Bi2BB′O6 (B,B′=3d transition metal) via First-Principle Calculations

胡家瑒 , 硕士　　导师：陈永芳　　共同指导教授：王银国

英文 DOI： 10.6342/NTU201800144

双钙钛结构；第一原理计算；半金属； Double perovskites ； First-principle calculations ； Half-metal

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摘要 │ 参考文献 (134) │ 国际计量

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In this thesis, we thoroughly investigated three possible candidates series of half-metallic (HM) in the double perovskites structure Bi-based double perovskites Bi2BB′O6 (BB′=transition metal ions). The calculation is based on the density functional theory (DFT) with full-structure optimization by generalized gradient approximation (GGA) and consideration of the strong correlation effect (GGA+U) and started with 4 types of initial magnetic states, i.e. ferromagnetic (FM), ferrimagnetic (FiM), antiferromagnetics (AF) and nonmagnetic (NM) using full-potential projector augmented wave (PAW) method within conjugate-gradient (CG) method implemented in VASP package (code). 
      In the first chapter, we briefly introduced the previous researches of HM compounds and what series investigation that we had done. 
      In chapter 2, we introduced the Born-Oppenheimer approximation, DFT (including Hohangberg-Kohn theorems, Kohn-Sham equations, exchange-correlation functional, local (spin) density approximation (L(S)DA) and generalized-gradient approximation (GGA)), as well as computational methods we used, including Projector Augmented Wave (PAW) method in VASP code and electron correlation effect (+U calculation).

In chapter 3, we introduced its characteristics and properties of HM materials with reviewing the different structures that had been discovered. The detail of double perovskites structure and the initial magnetic states configurations are also introduced in this chapter. In the end, the calculation procedure with detailed setting parameter and double exchange mechanism of causing HM characteristics are schematic diagramed.
In chapter 4, for Bi-based double perovskites Bi2BB′O6 (BB′=transition metal ions), we classified the possible HM compound. With the consideration of 4 types of magnetic states, i.e. ferromagnetic (FM), ferromagnetic (FiM), antimagnetic (AF) and nonmagnetic (NM), after the GGA scheme, we found 7 promising candidates for half-metallic (HM) materials: 3 FM-HM materials Bi2CrCoO6, Bi2CrNiO6,and Bi2FeNiO6—and 4 FiM-HM materials—Bi2CrCuO6, Bi2FeZnO6, Bi2CrZnO6 and Bi2CoZnO6. When the Coulomb interaction correction (GGA+U) is considered, there are 3 half-metallic (HM) materials: Bi2CrNiO6, Bi2CrZnO6 and Bi2ScZnO6
In the last chapter, we will make a summary of our work including the research method, the main results and the mechanism of causing HM compounds.
 We hope that this thesis on the searching HM compounds in double perovskites structures are useful for experimental research and bring up the research upsurge of HM materials.

参考文献 ( 134 ) 〈TOP〉

[2] W. E. Pickett and J. S. Moodera, Phys. Today 54, 39 (2001).
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[4] K. Schwarz, J. Phys. F: Met. Phys. 16, L211 (1986).
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[7] Hua Wu, Phys. Rev. B 64 ,125126(2001)
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[10] Leeor Kronik, Manish Jain, et al, Phys. Rev. B. 66, 041203(2002).
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[14] F. Galasso, Inorg. Chem. 2, 482(1963).
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使用DOI作为永久连结

引用含有DOI的文献

DOI可强化引用精确性、增强学术圈连结，并给予使用者跨平台的良好使用经验，目前在全世界已有超过五千万个对象申请DOI。 如想对DOI的使用与概念有进一步了解，请参考 （ ） 。

DOI可强化引用精确性、增强学术圈连结，并给予使用者跨平台的良好使用经验，目前在全世界已有超过五千万个对象申请DOI。如想对DOI的使用与概念有进一步了解，请参考（）。