First-principles theory of metal-alkaline earth oxide interfaces

Matías Nuñez and Marco Buongiorno Nardelli
Phys. Rev. B 73, 235422 – Published 21 June 2006

Abstract

Using calculations from first principles, we discuss the interplay between structure and functionality at metal-insulator interfaces using the paradigmatic example of the junctions between various metals (Ag, Pd, Pt, Ni, Cu, Al) and binary alkaline earth crystalline oxides (BaO, CaO, and SrO). Our results demonstrate that it is possible to tune the Schottky barrier height in a very broad range of values by manipulating the metal at the interface, and elucidate the role of the relative overlap in the density of states of the different components in determining the band alignment. We conclude by stating a “modified Schottky-Mott rule” for this class of metal-insulator heterojunctions.

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  • Received 27 March 2006

DOI:https://doi.org/10.1103/PhysRevB.73.235422

©2006 American Physical Society

Authors & Affiliations

Matías Nuñez1 and Marco Buongiorno Nardelli1,2

  • 1Center for High Performance Simulation and Department of Physics, North Carolina State University, Raleigh, North Carolina 27695, USA
  • 2Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6359, USA

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Issue

Vol. 73, Iss. 23 — 15 June 2006

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