Electronic Correlation in Anion p Orbitals Impedes Ferromagnetism due to Cation Vacancies in Zn Chalcogenides

J. A. Chan, Stephan Lany, Alex Zunger

Research output: Contribution to journalArticlepeer-review

106 Scopus Citations

Abstract

Electronic correlation effects, usually associated with open d or f shells, have so far been considered in p orbitals only sporadically for the localized 2p states of first-row elements. We demonstrate that the partial band occupation and the metallic band-structure character as predicted by local density calculations for II-VI materials containing cation vacancies is removed when the correct energy splitting between occupied and unoccupied p orbitals is recovered. This transition into a Mott-insulating phase dramatically changes the structural, electronic and magnetic properties along the entire series (ZnO, ZnS, ZnSe, and ZnTe), and impedes ferromagnetism. Thus, important correlation effects due to open p shells exist not only for first-row (2p) elements, but also for much heavier anions like Te (5p).

Original languageAmerican English
Article numberArticle No. 061404
Number of pages4
JournalPhysical Review Letters
Volume103
Issue number1
DOIs
StatePublished - 6 Aug 2009

NREL Publication Number

  • NREL/JA-590-46130

Keywords

  • basic sciences
  • materials science

Fingerprint

Dive into the research topics of 'Electronic Correlation in Anion p Orbitals Impedes Ferromagnetism due to Cation Vacancies in Zn Chalcogenides'. Together they form a unique fingerprint.

Cite this