Atomic structures of twin boundaries in CoO

Xing, Wandong; Zhang, Yang; Cui, Jizhe; Liang, Shaoheng; Meng, Fanyan; Zhu, Jing; Yu, Rong

doi:10.1039/d1cp04112f

Cited by 6 publications

(2 citation statements)

References 53 publications

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“…31,32 The Perdew-Burke-Ernzerhof 33 exchange-correlation functional was used. Considering the strongly correlated 3d orbitals of Co, we adopted a Hubbard U correction with U = 3 eV as recommended in the work of DFT+U calculations for Co. [34][35][36][37] For the polar N-terminated GaN(000 % 1) surface, the dangling bonds at the bottom of nitrogen layer were saturated with pseudo-hydrogen atoms with a charge q = 0.75 e. The k-point grid for supercell relaxation and density of states calculations was 1 Â 1 Â 1. The cutoff energy for the plane waves was fixed at 500 eV.…”

Section: Experimental and Computational Methodsmentioning

confidence: 99%

Epitaxial Co on GaN by decomposition of template CoO

Qiu

Xing

et al. 2023

J. Mater. Chem. C

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Section: Experimental and Computational Methodsmentioning

confidence: 99%

Epitaxial Co on GaN by decomposition of template CoO

Qiu

Xing

et al. 2023

J. Mater. Chem. C

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“…Functional oxide materials are widely used in numerous applications such as semiconductors, thermal/photo/electrochemical catalysts, Li-ion batteries (LIBs), and gas sensors. − Various types of defects, including point defects , (substitutive or interstitial), line defects (dislocation, stacking faults), and planar defects , (domain walls, twin boundary), exist in real oxides, which play a vital role in tuning the desired optical, electronic, and magnetic properties of oxides. − For instance, foreign metal doping or a O vacancy introduced into the oxides could alter the chemical affinity, band gap, and carrier concentration, thus affecting their catalytic performance . Another example is Li ions being electro/chemically inserted into WO 3 to act as electrodes for LIBs , or as electrochromic materials .…”

mentioning

confidence: 99%

In Situ Structural Dynamics of Atomic Defects in Tungsten Oxide

Dong

Zhang

Wang

et al. 2022

J. Phys. Chem. Lett.

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Atomic defects are critical to tuning the physical and chemical properties of functional materials such as catalysts, semiconductors, and 2D materials. However, direct structural characterization of atomic defects, especially their formation and annihilation under practical conditions, is challenging yet crucial to understanding the underlying mechanisms driving defect dynamics, which remain mostly elusive. Here, through in situ atomic imaging by an aberration-corrected environmental transmission electron microscope (AC-ETEM), we directly visualize the formation and annihilation mechanism of planar defects in monoclinic WO3 on the atomic scale in real time. We captured the atomistic process of the nucleation dynamics of the dislocation core in the [010] direction, followed by its propagation to form a planar defect. Corroborated by density functional theory-based calculations, we rationalize the formation of dislocation through O extraction from bridge sites followed by an atomic channeling process. These in situ observations shed light on the defect dynamics in oxides and provide atomic insights into forming and manipulating defects in functional materials.

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