Chemical stability and defect formation in CaHfO3

Syed Muhammad Alay-E-Abbas, Safdar Nazir, Kin Mun Wong, Ali Shaukat, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

Defects in CaHfO3 are investigated by ab initio calculations based on density functional theory. Pristine and anion-deficient CaHfO 3 are found to be insulating, whereas cation-deficient CaHfO 3 is hole-doped. The formation energies of neutral and charged cation and anion vacancies are evaluated to determine the stability in different chemical environments. Moreover, the energies of the partial and full Schottky defect reactions are computed. We show that clustering of anion vacancies in the HfO layers is energetically favorable for sufficiently high defect concentrations and results in metallicity. © 2014 EPLA.
Original languageEnglish (US)
Pages (from-to)27003
JournalEPL (Europhysics Letters)
Volume106
Issue number2
DOIs
StatePublished - Apr 22 2014

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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