Abstract: As an important part of iron-based superconductors, FeSe superconducting materials have become a hot topic in the field of condensed matter physics. In this paper, the magnetic structure, energy band and electronic density of states of FeSe and S atoms substituted FeS0.5Se0.5 thin films are investigated using the first-principles calculations based on density function theory. Also the effects of S doping on the characteristics of FeSe superconducting film are analyzed in details. The research results show that the ground state of FeSe and FeS0.5Se0.5 are striped-type antiferromagnetic state. Their Fermi surfaces both contain three hole-type bands at the Brillouin zone center and two electron-type bands at the Brillouin zone corner. Furthermore, the Fermi energy of FeSe and FeS0.5Se0.5 films are mainly from a large number of Fe-3d electrons and a small amount of As-4p (S-3p) electrons, but also the density of states of Fe-3d states at Fermi level is almost equal to the total density of states, which further indicates that the superconductivity of system mainly originates from the Fe ions in the plane layer. Instead, compared with the pure FeSe, the FeS0.5Se0.5 film has undergone some changes that the nesting of electron-hole pockets on Fermi surface become weakened and the localized magnetic moment of Fe ions decrease, resulting in the increase of the metal properties and the reduction of the antiferromagnetism. Our research reflects that the doped S ions are beneficial to improve the superconductivity of FeSe system.
王鑫, 仲崇贵, 李桦, 董正超. 超导薄膜FeSe和FeS0.5Se0.5的磁性与电子特性的研究[J]. 材料导报, 2020, 34(4): 4068-4072.
WANG Xin, ZHONG Chonggui, LI Hua, DONG Zhengchao. Investigations on Magnetism and Electronic Properties of Superconducting Thin Films FeSe and FeS0.5Se0.5. Materials Reports, 2020, 34(4): 4068-4072.
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2020, Vol. 34 
