### Abstract

The first-order magnetic phase transtion of the metallic perovskite GaCMn_{3} 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 antiferromagnet{c (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 7.3411 a.u., which is remarkably close to the experimental one (7.34 a.u.) The calculated magnetic moments of Mn in each magnetic state are almost constant with lattice-constant variation, ∼1.58μ_{B} for the FM and ∼1.80μ_{B} 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 GaCMn_{3}. 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 Ga-4p and Mn-3d states is important for determining the magnetism of GaCMn_{3}.

Original language | English |
---|---|

Article number | 060407 |

Pages (from-to) | 604071-604074 |

Number of pages | 4 |

Journal | Physical Review B - Condensed Matter and Materials Physics |

Volume | 67 |

Issue number | 6 |

Publication status | Published - Feb 1 2003 |

### Fingerprint

### ASJC Scopus subject areas

- Condensed Matter Physics

### Cite this

_{3}.

*Physical Review B - Condensed Matter and Materials Physics*,

*67*(6), 604071-604074. [060407].

**Spin-density inversion symmetry driven first-order magnetic phase transition in GaCMn _{3}.** / Kim, In Gee; Jin, Ying Jiu; Lee, Jae Il; Freeman, Arthur J.

Research output: Contribution to journal › Article

_{3}',

*Physical Review B - Condensed Matter and Materials Physics*, vol. 67, no. 6, 060407, pp. 604071-604074.

_{3}. Physical Review B - Condensed Matter and Materials Physics. 2003 Feb 1;67(6):604071-604074. 060407.

}

TY - JOUR

T1 - Spin-density inversion symmetry driven first-order magnetic phase transition in GaCMn3

AU - Kim, In Gee

AU - Jin, Ying Jiu

AU - Lee, Jae Il

AU - Freeman, Arthur J

PY - 2003/2/1

Y1 - 2003/2/1

N2 - The first-order magnetic phase transtion of the metallic perovskite GaCMn3 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 antiferromagnet{c (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 7.3411 a.u., which is remarkably close to the experimental one (7.34 a.u.) The calculated magnetic moments of Mn in each magnetic state are almost constant with lattice-constant variation, ∼1.58μB for the FM and ∼1.80μB 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 GaCMn3. 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 Ga-4p and Mn-3d states is important for determining the magnetism of GaCMn3.

AB - The first-order magnetic phase transtion of the metallic perovskite GaCMn3 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 antiferromagnet{c (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 7.3411 a.u., which is remarkably close to the experimental one (7.34 a.u.) The calculated magnetic moments of Mn in each magnetic state are almost constant with lattice-constant variation, ∼1.58μB for the FM and ∼1.80μB 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 GaCMn3. 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 Ga-4p and Mn-3d states is important for determining the magnetism of GaCMn3.

UR - http://www.scopus.com/inward/record.url?scp=0037306836&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0037306836&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0037306836

VL - 67

SP - 604071

EP - 604074

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 6

M1 - 060407

ER -