First-principles calculations of defects near a grain boundary in MgO
- 25 June 2009
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 79 (22), 224116
- https://doi.org/10.1103/physrevb.79.224116
Abstract
The electronic structure of oxygen vacancy and proton defects close to grain boundaries in MgO are calculated using first principles methods. These defects, in various charge states, favorably segregate to grain boundaries and can trap electrons. The interplay between electron and defect segregation provides a mechanism for charge to build up at boundaries, for example, under irradiation or applied electrical voltage. The theoretical calculations presented provide insight into the complex electronic properties of metal-oxide grain boundaries that can be difficult to obtain by experiment alone but which are important for many applications.Keywords
This publication has 88 references indexed in Scilit:
- Electron-trapping polycrystalline materials with negative electron affinityNature Materials, 2008
- Disturbance of Tunneling Coherence by Oxygen Vacancy in EpitaxialMagnetic Tunnel JunctionsPhysical Review Letters, 2008
- Chemistry at corners and edges: Generation and adsorption of H atoms on the surface of MgO nanocubesThe Journal of Chemical Physics, 2005
- Textural Changes during Topochemical Decomposition of Nanocrystalline Mg(OH)2 to MgOThe Journal of Physical Chemistry B, 2003
- Paramagnetic Defect Centers at the MgO Surface. An Alternative Model to Oxygen VacanciesJournal of the American Chemical Society, 2002
- Nonstoichiometry and electrical transport in Sc-doped zirconiaSolid State Ionics, 2002
- Empirical and ab initio local-density approximation studies of an MgO(100) twist grain boundaryPhilosophical Magazine Letters, 1998
- Atomic process of electron-irradiation-induced grain-boundary migration in a MgO tilt boundaryPhilosophical Magazine A, 1998
- Segregation of Isovalent Impurity Cations at the Surfaces of MgO and CaOJournal of the American Ceramic Society, 1985
- The formation of hydrogen-filled cavities in MgO crystals annealed in reducing atmospheresJournal of Materials Science, 1975