Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides

The position of the band edges of a material plays a key role in determining the properties for a range of applications, but fundamental band bending is an interface-dependent property that cannot be quantified without knowledge of bulk electron energy levels. We present a method for calculating the...

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Veröffentlicht in:	Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2014-10, Vol.90 (15), Article 155106
Hauptverfasser:	Logsdail, Andrew J., Scanlon, David O., Catlow, C. Richard A., Sokol, Alexey A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Alignment Bending Condensed matter Ionization potentials Mathematical analysis Oxides Plane waves Slabs Three dimensional
Online-Zugang:	Volltext
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