超导薄膜FeSe和FeS<sub>0.5</sub>Se<sub>0.5</sub>的磁性与电子特性的研究

doi:10.11896/cldb.19010201

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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 FeS_0.5Se_0.5 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 FeS_0.5Se_0.5 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 FeS_0.5Se_0.5 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 FeS_0.5Se_0.5 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.

Key words： superconductivity magnetic structure electronic properties

Published: 15 January 2020

CLC number:

O469

About author:: Xin Wangreceived her B.S. degree from Nantong University in June 2017 in physics. From September 2017 to now, she has been studying for a master degree in Nantong University, focusing on the research of superconducting materials;Chonggui Zhongis currently a professor at the School of Science at Nantong University and holds the position of Associate Dean. He is mainly engaged in the research of structural design and performance analysis of multi-ferrous materials and energy materials;Zhengchao Dong, received his Ph.D. degree in condensed matter physics, Nanjing University in 2003. He is currently an professor and vice president of Nantong University. His research interests are superconducting materials, focusing on the properties and applications of superconducting materials

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	WANG Xin
	ZHONG Chonggui
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Cite this article:

WANG Xin,ZHONG Chonggui,LI Hua, et al. Investigations on Magnetism and Electronic Properties of Superconducting Thin Films FeSe and FeS_0.5Se_0.5[J]. Materials Reports, 2020, 34(4): 4068-4072.

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http://www.mater-rep.com/EN/10.11896/cldb.19010201 OR http://www.mater-rep.com/EN/Y2020/V34/I4/4068

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