Publication Date

11-13-2017

Department

Ames Laboratory; Physics and Astronomy

Campus Units

Physics and Astronomy, Ames Laboratory

Report Number

IS-J 9535

DOI

10.1021/acs.inorgchem.7b02318

Journal Title

Inorganic Chemistry

Volume Number

56

Issue Number

23

First Page

14577

Last Page

14583

Abstract

Fe-cluster-based crystal structures are predicted for chalcogenides Fe3X4 (X = S, Se, Te) using an adaptive genetic algorithm. Topologically different from the well-studied layered structures of iron chalcogenides, the newly predicted structures consist of Fe clusters that are either separated by the chalcogen atoms or connected via sharing of the vertex Fe atoms. Using first-principles calculations, we demonstrate that these structures have competitive or even lower formation energies than the experimentally synthesized Fe3X4 compounds and exhibit interesting magnetic and electronic properties. In particular, we show that Fe3Te4 can be a good candidate as a rare-earth-free permanent magnet and Fe3S4 can be a magnetic nodal-line topological material.

Language

en

Department of Energy Subject Categories

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Publisher

Iowa State University Digital Repository, Ames IA (United States)

Available for download on Tuesday, November 13, 2018

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