New metastable phases in an oxyborate compound obtained by an evolutionary algorithm and Density Functional Theory

New metastable phases in the Fe homometallic ludwigite compound are obtained and studied using an evolutionary algorithm and Density Functional Theory. Our lowest energy monoclinic structure is identified as P21/m with space group number of 11. This structure evolves towards the monoclinic structure...

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Bibliographic Details
Published in:Journal of magnetism and magnetic materials Vol. 435; no. C; pp. 33 - 39
Main Authors: Vallejo, E., Avignon, M.
Format: Journal Article
Language:English
Published: Amsterdam Elsevier B.V 01.08.2017
Elsevier BV
Elsevier
Subjects:
Ab initio calculations (electronic structure of atoms and molecules)
Algorithms
Antiferromagnetism
Condensed Matter
Density functional theory
Distortion
Evolutionary algorithms
Ferromagnetism
Heavy fermions
Ladders
Legs
Ludwigite
Magnetic properties
Magnetic structure
Magnetism
Magnetism and magnetic materials systems
Metals
Metastable phases
Physics
Strongly correlated electron systems
Studies
Temperature
Transition temperature
Strongly correlated electron systems
Heavy fermions
Magnetism and magnetic materials systems
Ab initio calculations (electronic structure of atoms and molecules)
ISSN:0304-8853, 1873-4766
Online Access:Get full text
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Summary:New metastable phases in the Fe homometallic ludwigite compound are obtained and studied using an evolutionary algorithm and Density Functional Theory. Our lowest energy monoclinic structure is identified as P21/m with space group number of 11. This structure evolves towards the monoclinic structure as the result of the spin orbit coupling and a particular zigzag magnetic structure. A zigzag distortion in a class of three-leg ladders follows similar to the experimental one observed below the transition temperature of Tc=283K. In this distortion long and short bonds inside rungs alternating in a zigzag way along the ladder legs. Furthermore, a new type of zigzag structural ordering is observed in other two low-energy phases analyzed. In this case, the magnetic ordering behaves qualitatively similar to the experimental structure at 82K, with antiferromagnetically coupled ferromagnetic rungs. Our calculations show that magnetic symmetry is not favorable for zigzag structural ordering. Finally, structural and magnetic properties will be discussed in comparison with the experimentally known phases.
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USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)
ISSN:0304-8853
1873-4766
DOI:10.1016/j.jmmm.2017.03.061