### Abstract

Zinc-blende (α-) and NiAs-type (β-) MnAs are investigated with a combined first-principles linearized argumented plane wave and DMol^{3} study within both the local density approximation (LDA) and the generalized gradient approximation (GGA). First-principles calculations within the GGA predict the lattice volume for β-MnAs much better than LDA (which underestimates it by 15%) compared with experiment. The LDA calculated equilibrium lattice volume of α-MnAs is 10% smaller than that of GaAs, which is in contradiction to the well-accepted fact that the lattice volume of Ga_{1-x}Mn_{x}As increases with x. In contrast, the GGA predicts a reasonable lattice volume for α-MnAs. The ferromagnetic α-MnAs is shown to be a metal at a= 5.7 Å, and to undergo a transition to a half-metallic phase when it expands to a>5.8 Å due to the decreased bandwidth. Further, the calculated cohesive energy of β-MnAs is nearly 0.87 eV greater than that of α-MnAs, which provides theoretical support for the instability of α-MnAs.

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

Article number | 113202 |

Pages (from-to) | 1132021-1132024 |

Number of pages | 4 |

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

Volume | 65 |

Issue number | 11 |

Publication status | Published - Mar 15 2002 |

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### ASJC Scopus subject areas

- Condensed Matter Physics

### Cite this

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

*65*(11), 1132021-1132024. [113202].

**Structural, electronic, and magnetic properties of α- and β-MnAs : LDA and GGA investigations.** / Zhao, Yu Jun; Geng, W. T.; Freeman, Arthur J; Delley, B.

Research output: Contribution to journal › Article

*Physical Review B - Condensed Matter and Materials Physics*, vol. 65, no. 11, 113202, pp. 1132021-1132024.

}

TY - JOUR

T1 - Structural, electronic, and magnetic properties of α- and β-MnAs

T2 - LDA and GGA investigations

AU - Zhao, Yu Jun

AU - Geng, W. T.

AU - Freeman, Arthur J

AU - Delley, B.

PY - 2002/3/15

Y1 - 2002/3/15

N2 - Zinc-blende (α-) and NiAs-type (β-) MnAs are investigated with a combined first-principles linearized argumented plane wave and DMol3 study within both the local density approximation (LDA) and the generalized gradient approximation (GGA). First-principles calculations within the GGA predict the lattice volume for β-MnAs much better than LDA (which underestimates it by 15%) compared with experiment. The LDA calculated equilibrium lattice volume of α-MnAs is 10% smaller than that of GaAs, which is in contradiction to the well-accepted fact that the lattice volume of Ga1-xMnxAs increases with x. In contrast, the GGA predicts a reasonable lattice volume for α-MnAs. The ferromagnetic α-MnAs is shown to be a metal at a= 5.7 Å, and to undergo a transition to a half-metallic phase when it expands to a>5.8 Å due to the decreased bandwidth. Further, the calculated cohesive energy of β-MnAs is nearly 0.87 eV greater than that of α-MnAs, which provides theoretical support for the instability of α-MnAs.

AB - Zinc-blende (α-) and NiAs-type (β-) MnAs are investigated with a combined first-principles linearized argumented plane wave and DMol3 study within both the local density approximation (LDA) and the generalized gradient approximation (GGA). First-principles calculations within the GGA predict the lattice volume for β-MnAs much better than LDA (which underestimates it by 15%) compared with experiment. The LDA calculated equilibrium lattice volume of α-MnAs is 10% smaller than that of GaAs, which is in contradiction to the well-accepted fact that the lattice volume of Ga1-xMnxAs increases with x. In contrast, the GGA predicts a reasonable lattice volume for α-MnAs. The ferromagnetic α-MnAs is shown to be a metal at a= 5.7 Å, and to undergo a transition to a half-metallic phase when it expands to a>5.8 Å due to the decreased bandwidth. Further, the calculated cohesive energy of β-MnAs is nearly 0.87 eV greater than that of α-MnAs, which provides theoretical support for the instability of α-MnAs.

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M3 - Article

VL - 65

SP - 1132021

EP - 1132024

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 11

M1 - 113202

ER -