Electronic origins of the magnetic phase transitions in zinc-blende Mn chalcogenides

Journal Article · Wed Sep 01 00:00:00 EDT 1993 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.48.6111· OSTI ID:6265711

Wei, S; Zunger, A ^[1]

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1. National Renewable Energy Laboratory, Golden, Colorado 80401 (United States)

Precise first-principles spin-polarized total-energy and band-structure calculations have been performed for the zinc-blende Mn chalcogenides with the use of the local-spin-density (LSD) approach. We find that the LSD is capable of identifying the correct magnetic-ground-state structure, but it overestimates the ordering temperature [ital T][sub [ital N]] and the valence-band exchange splitting [Delta][sub [ital x]][sup [ital p]]. The discrepancy is attributed to the overestimation by LSD of the [ital p]-[ital d] coupling. Adjusting this coupling by an external potential and fitting its parameters to the [ital s]- and [ital p]-band exchange splitting in MnTe alone, we find that [ital T][sub [ital N]]=73, 90, and 128 K, respectively, for MnTe, MnSe, and MnS, in good agreement with experiment. This shows that the failures of the LSD in reproducing [ital T][sub [ital N]] and [Delta][sub [ital x]][sup [ital p]] share a common physical origin, namely the overestimation of [ital p]-[ital d] coupling.

• DOE Contract Number: AC02-83CH10093
• OSTI ID: 6265711
• Journal Information: Physical Review, B: Condensed Matter; (United States), Vol. 48:9; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
MANGANESE SELENIDES
PHASE TRANSFORMATIONS
MANGANESE SULFIDES
MANGANESE TELLURIDES
CHALCOGENIDES
ELECTRONIC STRUCTURE
ENERGY
MAGNETIC SEMICONDUCTORS
MANGANESE COMPOUNDS
MATERIALS
SELENIDES
SELENIUM COMPOUNDS
SEMICONDUCTOR MATERIALS
SULFIDES
SULFUR COMPOUNDS
TELLURIDES
TELLURIUM COMPOUNDS
TRANSITION ELEMENT COMPOUNDS
360602* - Other Materials- Structure & Phase Studies