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Title: Fe-Cluster Compounds of Chalcogenides: Candidates for Rare-Earth-Free Permanent Magnet and Magnetic Nodal-Line Topological Material

Here, Fe-cluster-based crystal structures are predicted for chalcogenides Fe 3X 4 (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. Additionally, using first-principles calculations, we demonstrate that these structures have competitive or even lower formation energies than the experimentally synthesized Fe 3X 4 compounds and exhibit interesting magnetic and electronic properties. In particular, we show that Fe 3X 4 can be a good candidate as a rare-earth-free permanent magnet and Fe 3X 4 can be a magnetic nodal-line topological material.
Authors:
ORCiD logo [1] ; ORCiD logo [1] ;  [2] ;  [1]
  1. Iowa State Univ., Ames, IA (United States). Department of Physics and Astronomy
  2. Ames Lab., Ames, IA (United States)
Publication Date:
Report Number(s):
IS-J-9535
Journal ID: ISSN 0020-1669; TRN: US1801035
Grant/Contract Number:
AC02-07CH11358
Type:
Accepted Manuscript
Journal Name:
Inorganic Chemistry
Additional Journal Information:
Journal Volume: 56; Journal Issue: 23; Journal ID: ISSN 0020-1669
Publisher:
American Chemical Society (ACS)
Research Org:
Ames Lab., Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
OSTI Identifier:
1417347

Zhao, Xin, Wang, Cai-Zhuang, Kim, Minsung, and Ho, Kai-Ming. Fe-Cluster Compounds of Chalcogenides: Candidates for Rare-Earth-Free Permanent Magnet and Magnetic Nodal-Line Topological Material. United States: N. p., Web. doi:10.1021/acs.inorgchem.7b02318.
Zhao, Xin, Wang, Cai-Zhuang, Kim, Minsung, & Ho, Kai-Ming. Fe-Cluster Compounds of Chalcogenides: Candidates for Rare-Earth-Free Permanent Magnet and Magnetic Nodal-Line Topological Material. United States. doi:10.1021/acs.inorgchem.7b02318.
Zhao, Xin, Wang, Cai-Zhuang, Kim, Minsung, and Ho, Kai-Ming. 2017. "Fe-Cluster Compounds of Chalcogenides: Candidates for Rare-Earth-Free Permanent Magnet and Magnetic Nodal-Line Topological Material". United States. doi:10.1021/acs.inorgchem.7b02318. https://www.osti.gov/servlets/purl/1417347.
@article{osti_1417347,
title = {Fe-Cluster Compounds of Chalcogenides: Candidates for Rare-Earth-Free Permanent Magnet and Magnetic Nodal-Line Topological Material},
author = {Zhao, Xin and Wang, Cai-Zhuang and Kim, Minsung and Ho, Kai-Ming},
abstractNote = {Here, 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. Additionally, 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 Fe3X4 can be a good candidate as a rare-earth-free permanent magnet and Fe3X4 can be a magnetic nodal-line topological material.},
doi = {10.1021/acs.inorgchem.7b02318},
journal = {Inorganic Chemistry},
number = 23,
volume = 56,
place = {United States},
year = {2017},
month = {11}
}