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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Veröffentlicht in:	Journal of magnetism and magnetic materials Jg. 435; H. C; S. 33 - 39
Hauptverfasser:	Vallejo, E., Avignon, M.
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Amsterdam Elsevier B.V 01.08.2017 Elsevier BV Elsevier
Schlagworte:	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-Zugang:	Volltext
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