INVESTIGADORES
NUÑEZ Matias
artículos
Título:
First-principles theory of metal-alkaline earth oxide interfaces
Autor/es:
MATIAS NUNEZ AND MARCO BUONGIORNO NARDELLI
Revista:
PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS
Referencias:
Año: 2006 vol. 73 p. 235422 - 235428
ISSN:
0163-1829
Resumen:
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