Spin-density inversion symmetry driven first-order magnetic phase transition in (formula presented)

In Gee Kim, Ying Jiu Jin, Jae Il Lee, Arthur J Freeman

Research output: Contribution to journalArticle

Abstract

The first-order magnetic phase transtion of the metallic perovskite (formula presented) has been investigated in terms of density-functional theory using the all-electron total-energy full-potential linearized augmented plane-wave method. We found that the antiferromagnetic (AFM) state is more stable energetically than the ferromagnetic (FM) state at the low-temperature lattice constant. Total-energy calculations yield a critical lattice constant of (formula presented) which is remarkably close to the experimental one (formula presented) The calculated magnetic moments of Mn in each magnetic state are almost constant with lattice-constant variation, (formula presented) for the FM and (formula presented) for the AFM states, which are very close to experiment. The FM spin density is found to have even inversion symmetry, while the AFM one has odd, which restricts the direction of the AFM ordering vector along the [111] direction via tilting of the orbital orientation axis. Hence, the spin-density parity about the spin-inversion symmetry may be a key for understanding the first-order phase transition in (formula presented) We also found that the oddness of the spin-density-inversion symmetry in the AFM state brings about the wave-function sign dependent spin polarization and changes the bonding character. From the calculated density of states, the hybridization between the (formula presented) and (formula presented) states is important for determining the magnetism of (formula presented).

Original languageEnglish
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume67
Issue number6
DOIs
Publication statusPublished - Feb 28 2003

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Lattice constants
Phase transitions
inversions
symmetry
Spin polarization
Magnetism
Wave functions
Magnetic moments
Perovskite
Density functional theory
Electrons
Experiments
Temperature
Direction compound
parity
plane waves
magnetic moments
wave functions
density functional theory
orbitals

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Spin-density inversion symmetry driven first-order magnetic phase transition in (formula presented). / Kim, In Gee; Jin, Ying Jiu; Lee, Jae Il; Freeman, Arthur J.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 67, No. 6, 28.02.2003.

Research output: Contribution to journalArticle

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abstract = "The first-order magnetic phase transtion of the metallic perovskite (formula presented) has been investigated in terms of density-functional theory using the all-electron total-energy full-potential linearized augmented plane-wave method. We found that the antiferromagnetic (AFM) state is more stable energetically than the ferromagnetic (FM) state at the low-temperature lattice constant. Total-energy calculations yield a critical lattice constant of (formula presented) which is remarkably close to the experimental one (formula presented) The calculated magnetic moments of Mn in each magnetic state are almost constant with lattice-constant variation, (formula presented) for the FM and (formula presented) for the AFM states, which are very close to experiment. The FM spin density is found to have even inversion symmetry, while the AFM one has odd, which restricts the direction of the AFM ordering vector along the [111] direction via tilting of the orbital orientation axis. Hence, the spin-density parity about the spin-inversion symmetry may be a key for understanding the first-order phase transition in (formula presented) We also found that the oddness of the spin-density-inversion symmetry in the AFM state brings about the wave-function sign dependent spin polarization and changes the bonding character. From the calculated density of states, the hybridization between the (formula presented) and (formula presented) states is important for determining the magnetism of (formula presented).",
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