4.6 Article

Atomic structures of twin boundaries in CoO

Journal

PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 23, Issue 45, Pages 25590-25596

Publisher

ROYAL SOC CHEMISTRY
DOI: 10.1039/d1cp04112f

Keywords

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Funding

  1. National Natural Science Foundation of China [51788104, 51525102, 51761135131, 51871021]
  2. Fundamental Research Funds for the Central Universities [FRF-BD-20-12A, FRF-BD-19-017A]

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In this study, it was discovered that the twinning plane of rock-salt-type CoO is the (112) plane, which was unexpected given its proximity to Ni in the periodic table. Through various techniques, the atomic and electronic structures of the CoO(112) twin boundary were investigated, revealing a specific pattern and greater stability compared to the (111) twin boundary.
The twinning plane of crystals with a face-centered-cubic (FCC) structure is usually the (111) plane, as found in FCC metals and oxides with FCC sublattices of oxygen, like rock-salt-type NiO and spinel-type Fe3O4. Surprisingly, we found in this work that the twinning plane of rock-salt-type CoO is the (112) plane, although Co is adjacent to Ni in the periodic table. The atomic and electronic structures of the CoO(112) twin boundary with in-plane shift vector 1/2[111] have been studied combining aberration-corrected scanning transmission electron microscopy (STEM), electron-energy-loss spectroscopy (EELS), and density functional theory (DFT) calculations. It was found that the atoms at the twin boundary have nominal oxidation states, and the twin boundary remains insulating and antiferromagnetically coupled. Importantly, through the electronic structures and the crystal orbital Hamilton population (COHP) analyses, the (112) twin boundary is found to be more stable than the (111) twin boundary.

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