Stability of half-metallic antiferromagnet La2VMnO6, first-principles calculation study

S. H. Chen, Z. R. Xiao, P. H. Lee, Y. P. Liu, Yin-Kuo Wang

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

The double perovskite La2VMnO6 with a Fm3m structure was predicted by Pickett et al. as a half-metal (HM) antiferromagnet (AFM) based on first principle calculations, while Androulakis et al.'s experimental result showed that La2VMnO6 also exhibits the same structure as a ferrimagnetic (FiM) state. For thoroughly understanding what happens in the double perovskite La2VMnO6 with a Fm3m structure, we first calculated the fixed cubic Fm3m structure before recalculating the structure through an optimization process. Our results show that La2VMnO 6 is a FiM state when found in the fixed and volume-relaxed cubic Fm3m structure. However, after full relaxation, it becomes a HM-AFM and remains the same state even on-site Coulomb interactions (U) are taken into consideration. This recalculation illustrates that the magnetic state of the Mn ion is sensitive to the crystal field of MnO6 octahedron, and is the main reason behind the transformation of the magnetic state of La 2VMnO6 from a FiM to a AFM state after full relaxation. Because the difference of total energy ΔEFiM-AFM is small (merely about 57.1 meV/f.u.) and shows up as nearly the same space group in both FiM and AFM states La2VMnO6, we conclude that in which state it is mainly determined by the crystal field of the MnO6 octahedron, i.e. the distortion magnitude of the MnO6 octahedron, which is related to the process of synthesis. Although Androulakis et al.'s experimental result show that this is a Fm3m/FiM state, we think that it is still possible for a I4/mmm/AFM state to exists, i.e. a HM-AFM La 2VMnO6.

Original languageEnglish
Pages (from-to)2783-2787
Number of pages5
JournalPhysica B: Condensed Matter
Volume406
Issue number14
DOIs
Publication statusPublished - 2011 Jul 15

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Metals
Perovskite
crystal field theory
metals
Crystals
Coulomb interactions
Ions
optimization
synthesis
ions
interactions
perovskite
energy

Keywords

  • GGA U
  • Generalized double exchange
  • Half-metal antiferromagnet
  • Superexchange

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering

Cite this

Stability of half-metallic antiferromagnet La2VMnO6, first-principles calculation study. / Chen, S. H.; Xiao, Z. R.; Lee, P. H.; Liu, Y. P.; Wang, Yin-Kuo.

In: Physica B: Condensed Matter, Vol. 406, No. 14, 15.07.2011, p. 2783-2787.

Research output: Contribution to journalArticle

Chen, S. H. ; Xiao, Z. R. ; Lee, P. H. ; Liu, Y. P. ; Wang, Yin-Kuo. / Stability of half-metallic antiferromagnet La2VMnO6, first-principles calculation study. In: Physica B: Condensed Matter. 2011 ; Vol. 406, No. 14. pp. 2783-2787.
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abstract = "The double perovskite La2VMnO6 with a Fm3m structure was predicted by Pickett et al. as a half-metal (HM) antiferromagnet (AFM) based on first principle calculations, while Androulakis et al.'s experimental result showed that La2VMnO6 also exhibits the same structure as a ferrimagnetic (FiM) state. For thoroughly understanding what happens in the double perovskite La2VMnO6 with a Fm3m structure, we first calculated the fixed cubic Fm3m structure before recalculating the structure through an optimization process. Our results show that La2VMnO 6 is a FiM state when found in the fixed and volume-relaxed cubic Fm3m structure. However, after full relaxation, it becomes a HM-AFM and remains the same state even on-site Coulomb interactions (U) are taken into consideration. This recalculation illustrates that the magnetic state of the Mn ion is sensitive to the crystal field of MnO6 octahedron, and is the main reason behind the transformation of the magnetic state of La 2VMnO6 from a FiM to a AFM state after full relaxation. Because the difference of total energy ΔEFiM-AFM is small (merely about 57.1 meV/f.u.) and shows up as nearly the same space group in both FiM and AFM states La2VMnO6, we conclude that in which state it is mainly determined by the crystal field of the MnO6 octahedron, i.e. the distortion magnitude of the MnO6 octahedron, which is related to the process of synthesis. Although Androulakis et al.'s experimental result show that this is a Fm3m/FiM state, we think that it is still possible for a I4/mmm/AFM state to exists, i.e. a HM-AFM La 2VMnO6.",
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AB - The double perovskite La2VMnO6 with a Fm3m structure was predicted by Pickett et al. as a half-metal (HM) antiferromagnet (AFM) based on first principle calculations, while Androulakis et al.'s experimental result showed that La2VMnO6 also exhibits the same structure as a ferrimagnetic (FiM) state. For thoroughly understanding what happens in the double perovskite La2VMnO6 with a Fm3m structure, we first calculated the fixed cubic Fm3m structure before recalculating the structure through an optimization process. Our results show that La2VMnO 6 is a FiM state when found in the fixed and volume-relaxed cubic Fm3m structure. However, after full relaxation, it becomes a HM-AFM and remains the same state even on-site Coulomb interactions (U) are taken into consideration. This recalculation illustrates that the magnetic state of the Mn ion is sensitive to the crystal field of MnO6 octahedron, and is the main reason behind the transformation of the magnetic state of La 2VMnO6 from a FiM to a AFM state after full relaxation. Because the difference of total energy ΔEFiM-AFM is small (merely about 57.1 meV/f.u.) and shows up as nearly the same space group in both FiM and AFM states La2VMnO6, we conclude that in which state it is mainly determined by the crystal field of the MnO6 octahedron, i.e. the distortion magnitude of the MnO6 octahedron, which is related to the process of synthesis. Although Androulakis et al.'s experimental result show that this is a Fm3m/FiM state, we think that it is still possible for a I4/mmm/AFM state to exists, i.e. a HM-AFM La 2VMnO6.

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