Claudine Noguera and Jacek Goniakowski 2008 J. Phys.: Condens. Matter 20 264003 doi:10.1088/0953-8984/20/26/264003
Claudine Noguera and Jacek Goniakowski
Show affiliationsRelying on first-principles calculations within density functional theory and on an analytical model for the electronic structure, we present an overview of specific electronic and structural features of polar ultrathin films. MgO(111) unsupported films of finite thickness are chosen as a generic system, in order to extract general concepts associated with polarity at the nanoscale, relate them to the well-known semi-infinite case, and unravel specific scenarios of polarity compensation which are not present for the latter. Size dependent behavior of the compensating charge and formation energy, changes in crystallographic structure, and the possibility of substantial lattice distortions throughout entire films are analyzed and discussed.
71.20.Ps Other inorganic compounds
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Issue 26 (2 July 2008)
Received 19 November 2007, in final form 9 January 2008
Published 9 June 2008
Claudine Noguera and Jacek Goniakowski 2008 J. Phys.: Condens. Matter 20 264003
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