Volume 95, Number 2, July 2011
|Number of page(s)||4|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||27 June 2011|
Vacancy or not: An insight on the intrinsic vacancies in rocksalt-structured GeSbTe alloys from ab initio calculations
Department of Materials Science and Engineering, College of Materials, Xiamen University 361005 Xiamen, China
2 Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University 361005 Xiamen, China
3 State Key Laboratory of Functional Materials for Informatics, Laboratory of Nanotechnology, Shanghai Institute of Micro-System and Information Technology, Chinese Academy of Sciences - 200050 Shanghai, China
4 Department of Physics and Astronomy, Condensed Matter Theory Group - Box 520, 75120 Uppsala, Sweden
Accepted: 26 May 2011
Rocksalt-structured GeSbTe (GST) phase-change materials contain significant amounts of intrinsic vacancies at one sublattice. On the basis of ab initio total energy calculations, we have shown that the so-called intrinsic vacancies result from geometrical voids that originate from packing spaces for lone pairs of electrons tightly bound to specific Te layers where a weak bonding exists. The existence of such geometrical voids is concomitant with a narrow band gap. The present results will shed new insights on the intrinsic vacancies in rocksalt-structured GST.
PACS: 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 71.15.Nc – Total energy and cohesive energy calculations / 61.72.Bb – Theories and models of crystal defects
© EPLA, 2011
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