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Ann. Phys. 8/2008: Electronic structure calculations for inhomogeneous systems: Interfaces, surfaces, and nanocontacts
Author(s) -
Schwingenschlögl Udo,
Schuster Cosima
Publication year - 2008
Publication title -
annalen der physik
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.009
H-Index - 68
eISSN - 1521-3889
pISSN - 0003-3804
DOI - 10.1002/andp.200817010
Subject(s) - web of science , salient , presentation (obstetrics) , index (typography) , set (abstract data type) , library science , data presentation , computer science , data science , theoretical physics , physics , political science , sociology , world wide web , social science , data collection , medline , medicine , artificial intelligence , radiology , programming language , law
The article gives an introduction into the application of density functional theory (DFT) to inhomogeneous systems. To begin with, we describe the interplay of specific materials at interfaces, resulting in structure relaxation and modifications of the chemical bonding. We address interfaces between YBa 2 Cu 3 O 7 and a normal metal, in order to quantify the intrinsic interface charge transfer into the superconductor. Moreover, we study the internal interfaces in a V 6 O 13 battery cathode and the effects of ion incorporation during the charging and discharging process. The second part of the article deals with the influence of surfaces on the nearby electronic states. Here, we investigate ...