A magnetically controllable metastable LiSeHFeO isomer: an ab-initio investigation from bulk to film
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A magnetically controllable metastable LiSeHFeO isomer: an ab-initio investigation from bulk to film Qingguo Feng1,* 1
Key Laboratory of Advanced Technologies of Materials, Ministry of Education, Southwest Jiaotong University, Chengdu 610031, Sichuan, People’s Republic of China
Received: 27 May 2020
ABSTRACT
Accepted: 28 September 2020
LiOHFeSe is a layered material that has been extensively investigated for its magnetic states and superconductivity. In this work, an isomer of LiOHFeSe containing FeO and LiSeH layers is computationally investigated. The electron correlation, electronic structures, magnetism and optical properties are calculated and analyzed for both bulk and ultrathin heterostructures. The bulk LiSeHFeO has antiferromagnetic (AFM) state as ground state with a band gap of 1.38 eV. When the system turns from AFM to FM and to paramagnetic states, the band gap shows a monotonic decrease to metallic. On the other hand, LiSeHFeO shows different absorption spectra at different magnetic states, especially in long wavelength region. Then, two types of sandwich heterostructures with two LiSeH and one FeO layer or in a reversal are investigated on electronic structures and optical absorptions. Moreover, their behaviors with the presence of electric field are explored, where a semiconductor–metal transition is observed for the heterostructure of two FeO layers and one LiSeH layer with the increased electric field. These findings may draw attentions to these materials so as to promote the experimental synthesis and potential applications of LiSeHFeO in bulk or film.
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Introduction In a long time, the superconducting and magnetic materials have got enormous interests due to their importance in modern technologies, for example in information storage and electronic devices [1]. Among those materials, the iron-based compounds
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https://doi.org/10.1007/s10853-020-05413-9
are within one of the big families. In particular, since the discovery of high-temperature superconducting iron pnictides in 2008 [2], the iron-based unconventional superconductors have been extensively investigated, where the strong electron correlation and the interplay between the structure, magnetism and superconductivity made their properties diverse. As an important class of functional materials, iron
J Mater Sci
chalcogenides are drawing considerable attention together with other transitional metal chalcogenides [3–6], where a-FeSe is a simplest iron-based superconductor with layered structure [7]. It was reported experimentally that under ambient pressure it transits to superconducting state at about 8K [8] and this critical temperature increases to 37 K under high pressure [9]. The magnetic properties of FeSe have also been studied extensively in the literature [10–13] as well as the magnetic frustration [14]. As noted, the superconductivity is closely related to the defec
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