Stability and metastability of clusters in a reactive atmosphere: Theoretical evidence for unexpected stoichiometries of MgMO x

Bhattacharya S, Levchenko SV, Ghiringhelli LM, Scheffler M (2013)

Publication Type: Journal article

Publication year: 2013

Journal

Physical Review Letters American Physical Society

Book Volume: 111

Article Number: 135501

Journal Issue: 13

DOI: 10.1103/PhysRevLett.111.135501

Abstract

By applying a genetic algorithm and ab initio atomistic thermodynamics, we identify the stable and metastable compositions and structures of Mg MOx clusters at realistic temperatures and oxygen pressures. We find that small clusters (M 5) are in thermodynamic equilibrium when x>M. The nonstoichiometric clusters exhibit peculiar magnetic behavior, suggesting the possibility of tuning magnetic properties by changing environmental pressure and temperature conditions. Furthermore, we show that density-functional theory with a hybrid exchange-correlation functional is needed for predicting accurate phase diagrams of metal-oxide clusters. Neither a (sophisticated) force field nor density-functional theory with (semi)local exchange-correlation functionals is sufficient for even a qualitative prediction. Published by American Physical Society. Published by the American Physical Society under the terms of the http://creativecommons.org/licenses/by/ 3.0/ Creative Commons Attribution 3.0 License. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

Authors with CRIS profile

Luca Ghiringhelli

Involved external institutions

Fritz-Haber-Institut der Max-Planck-Gesellschaft (FHI)

Germany (DE)

How to cite

APA:

Bhattacharya, S., Levchenko, S.V., Ghiringhelli, L.M., & Scheffler, M. (2013). Stability and metastability of clusters in a reactive atmosphere: Theoretical evidence for unexpected stoichiometries of MgMO x. Physical Review Letters, 111(13). https://doi.org/10.1103/PhysRevLett.111.135501

MLA:

Bhattacharya, Saswata, et al. "Stability and metastability of clusters in a reactive atmosphere: Theoretical evidence for unexpected stoichiometries of MgMO x." Physical Review Letters 111.13 (2013).

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