Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces
Bhattacharya S, Berger D, Reuter K, Ghiringhelli LM, Levchenko SV (2017)
Publication Type: Journal article
Publication year: 2017
Journal
Book Volume: 1
Article Number: 071601
Journal Issue: 7
DOI: 10.1103/PhysRevMaterials.1.071601
Abstract
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordinated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab initio atomistic thermodynamics, we investigate the interplay of bond-making, bond-breaking, and charge-carrier trapping at the corner defects at the (100) surface of a p-doped MgO in thermodynamic equilibrium with an O2 atmosphere. We show that by manipulating the coordination of surface atoms, one can drastically change and even reverse the order of stability of reduced versus oxidized surface sites.
Authors with CRIS profile
Involved external institutions
Indian Institute of Technology (IIT), Delhi
India (IN)
Technische Universität München (TUM)
Germany (DE)
Fritz-Haber-Institut der Max-Planck-Gesellschaft (FHI)
Germany (DE)
India (IN)
Technische Universität München (TUM)
Germany (DE)
Fritz-Haber-Institut der Max-Planck-Gesellschaft (FHI)
Germany (DE)
How to cite
APA:
Bhattacharya, S., Berger, D., Reuter, K., Ghiringhelli, L.M., & Levchenko, S.V. (2017). Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces. Physical Review Materials, 1(7). https://doi.org/10.1103/PhysRevMaterials.1.071601
MLA:
Bhattacharya, Saswata, et al. "Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces." Physical Review Materials 1.7 (2017).
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