Structural, electronic, and magnetic properties of α- and β-MnAs: LDA and GGA investigations

Yu Jun Zhao*, W. T. Geng, A. J. Freeman, B. Delley

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

86 Scopus citations


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.

Original languageEnglish (US)
Article number113202
Pages (from-to)1132021-1132024
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number11
StatePublished - Mar 15 2002

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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