First principles studies of complex oxide surfaces and interfaces

Abstract

Oxides enter our everyday life and exhibit an impressive variety of physical and chemicalproperties. The understanding of their behaviour, which is often determined by theelectronic and atomic structures of their surfaces and interfaces, is a key question inmany fields, such as geology, environmental chemistry, catalysis, thermal coatings,microelectronics, and bioengineering. In the last decade, first principles methods, mainlythose based on the density functional theory, have been frequently applied to studycomplex oxide surfaces and interfaces, complementing the experimental observations. Inthis work, we discuss some of these contributions, with emphasis on several issues that areespecially important when dealing with oxides: the local electronic structure at interfaces,and its connection with chemical reactivity; the charge redistribution and the bondingvariations, in relation to screening properties; and the possibility of bridging the gapbetween model and real systems by taking into account the chemical environments and theeffect of finite temperatures, and by performing simulations on systems of an adequate(large) size.