Origin of Spinel Nanocheckerboards via First Principles.
Phys Rev Lett
; 114(22): 226102, 2015 Jun 05.
Article
em En
| MEDLINE
| ID: mdl-26196630
ABSTRACT
Self-organizing nanocheckerboards have been experimentally fabricated in Mn-based spinels but have not yet been explained with first principles. Using density-functional theory, we explain the phase diagram of the ZnMn_{x}Ga_{2-x}O_{4} system and the origin of nanocheckerboards. We predict total phase separation at zero temperature and then show the combination of kinetics, thermodynamics, and Jahn-Teller physics that generates the system's observed behavior. We find that the {011} surfaces are strongly preferred energetically, which mandates checkerboard ordering by purely geometrical considerations.
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01-internacional
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MEDLINE
Idioma:
En
Ano de publicação:
2015
Tipo de documento:
Article