Ferromagnetic behavior of native point defects and vacancy-clusters in ZnO studied by first principle calculation

Cai Qin Luo, Si Cong Zhu, Chi Hang Lam, Francis Chi Chung Ling

Research output: Journal article publicationJournal articleAcademic researchpeer-review

6 Citations (Scopus)


The origin of room temperature ferromagnetism in undoped ZnO is still a question of debate. Experimental and theoretical findings are inconclusive as to the predominant contributor for the magnetic behavior of undoped ZnO. First principle calculation pseudopotential method was used to systematically determine the relaxed atomic geometry, the formation energies and the magnetic properties of the native point defects (vacancies, interstitials and antisites), and vacancy clusters (VZnVO, VZn-2VO and 2VZn-VO) in ZnO. The results show that ZnO cells consisting of the VZn and the Oi have non-zero magnetic moments, energetically favoring ferromagnetic states and close-to-room-temperature Curie temperatures (294 K). VZn and Oi are also characterized by their low formation energies, in particular in the case of n-type (i.e. Fermi level close to the conduction band minimum) and O-rich conditions. The energy differences between the ferromagnetic state and anti-ferromagnetic state for VZn and Oi are larger than kT at room temperature but still relatively small (∼34 meV). Although VZn and Oi would contribute for the room temperature ferromagnetism, the ferromagnetism states would not be robustly stable for thermal excitation to the anti-ferromagnetic states.

Original languageEnglish
Article number076103
JournalMaterials Research Express
Issue number7
Publication statusPublished - Jul 2020


  • ferromagnetism
  • first principle calculation
  • native point defects
  • vacancy clusters
  • ZnO

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Biomaterials
  • Surfaces, Coatings and Films
  • Polymers and Plastics
  • Metals and Alloys


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