Work

Origin of Spinel Nanocheckerboards via First Principles

Year: 2015

Type: article

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.

Source: Physical Review Letters

DOI: 10.1103/physrevlett.114.226102

Authors: Mordechai Kornbluth, Chris A. Marianetti

Institution: Columbia University

Language: English

Topic: Magnetic and transport properties of perovskites and related materials

Subfield: Electronic, Optical and Magnetic Materials

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

Funder: U.S. Department of Energy

Award: G42916606