Structural effect of LaAlO<inf>3</inf>/SrTiO<inf>3</inf> interface on electronic properties: Ab-initio calculations

Abstract

The structural aspects of LaAlO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> /SrTiO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> heterostructure were investigated in detail to explain the electronic properties of interface. Cell volume change, atomic displacements were calculated for the (1×1) LaAlO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> (m unit cells, m=3, 5)/SrTiO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> (4 unit cells) system using ab-initio method. Both of LaAlO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> and SrTiO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> cells were stretched in longitudinal directions. The oxygen atoms in the cells moved to n-type interface and the movement, consequently, could be entered to contribute the conductivity of n-type interface.