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

LDA and GGA investigations

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

Research output: Contribution to journalArticle

Abstract

Zinc-blende (α-) and NiAs-type (β-) MnAs are investigated with a combined first-principles linearized argumented plane wave and (formula presented) 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 (formula presented) 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 (formula presented) and to undergo a transition to a half-metallic phase when it expands to (formula presented) 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
Pages (from-to)1-4
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number11
DOIs
Publication statusPublished - Jan 1 2002

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Local density approximation
Electronic properties
Structural properties
Magnetic properties
magnetic properties
gradients
approximation
electronics
Zinc
Metals
Bandwidth
plane waves
zinc
Experiments
bandwidth
metals

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 65, No. 11, 01.01.2002, p. 1-4.

Research output: Contribution to journalArticle

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N2 - Zinc-blende (α-) and NiAs-type (β-) MnAs are investigated with a combined first-principles linearized argumented plane wave and (formula presented) 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 (formula presented) 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 (formula presented) and to undergo a transition to a half-metallic phase when it expands to (formula presented) 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 (formula presented) 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 (formula presented) 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 (formula presented) and to undergo a transition to a half-metallic phase when it expands to (formula presented) 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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