Journal
PHYSICAL REVIEW LETTERS
Volume 93, Issue 21, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.93.215702
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Using an ab initio total energy approach, we study the stability of free and Ag(111)-supported MgO(111) ultrathin films. We unravel a novel microscopic mechanism of stabilization of polar oxide orientations, based on a strong modification of the MgO structural phase diagram with respect to the bulk material. We predict that, at low thickness, films which are either unsupported or deposited on Ag(111) display a graphitelike B-k structure rather than the expected rocksalt one. Our results provide a consistent interpretation of recent experimental findings, exemplify the efficiency of this novel stabilization mechanism, and suggest new methods to engineer oxide nanostructures.
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