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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| Published in: | Journal of magnetism and magnetic materials Vol. 435; no. C; pp. 33 - 39 |
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| Main Authors: | , |
| Format: | Journal Article |
| Language: | English |
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Amsterdam
Elsevier B.V
01.08.2017
Elsevier BV Elsevier |
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| ISSN: | 0304-8853, 1873-4766 |
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| Abstract | 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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| AbstractList | 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. 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 = 283 K. 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 82 K, 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. Keywords: Ab initio calculations (electronic structure of atoms and molecules) Strongly correlated electron systems Heavy fermions Magnetism and magnetic materials systems a b s t r a c t 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 P2 1 /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 T c = 283 K. 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 82 K, 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. New metastable phases in the Fe homometallic ludwigite compound are obtained and studied using anevolutionary 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 structureas the result of the spin orbit coupling and a particular zigzag magnetic structure. A zigzag distortion in aclass of three-leg ladders follows similar to the experimental one observed below the transition temper-ature of Tc= 283 K. In this distortion long and short bonds inside rungs alternating in a zigzag way alongthe 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 82 K, with antiferromagnetically coupled ferromagnetic rungs. Our calculations showthat magnetic symmetry is not favorable for zigzag structural ordering. Finally, structural and magneticproperties will be discussed in comparison with the experimentally known phases. |
| Author | Vallejo, E. Avignon, M. |
| Author_xml | – sequence: 1 givenname: E. surname: Vallejo fullname: Vallejo, E. email: emapion2@gmail.com organization: Escuela Superior de Apan, Universidad Autónoma del Estado de Hidalgo, Carretera Apan-Calpulalpan Km. 8, Col. Chimalpa, C.P. 43920 Apan, Hidalgo, Mexico – sequence: 2 givenname: M. surname: Avignon fullname: Avignon, M. organization: Institut Néel, Centre National de la Recherche Scientifique (CNRS) and Université Joseph Fourier, BP 166, 38042 Grenoble Cedex 9, France |
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| Keywords | Strongly correlated electron systems Heavy fermions Magnetism and magnetic materials systems Ab initio calculations (electronic structure of atoms and molecules) |
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| Snippet | New metastable phases in the Fe homometallic ludwigite compound are obtained and studied using an evolutionary algorithm and Density Functional Theory. Our... Keywords: Ab initio calculations (electronic structure of atoms and molecules) Strongly correlated electron systems Heavy fermions Magnetism and magnetic... New metastable phases in the Fe homometallic ludwigite compound are obtained and studied using anevolutionary algorithm and Density Functional Theory. Our... |
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| SubjectTerms | 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 |
| Title | New metastable phases in an oxyborate compound obtained by an evolutionary algorithm and Density Functional Theory |
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