Article abstract
Nature Materials 6, 122 - 128 (2007)
Published online: 17 December 2006 | doi:10.1038/nmat1807
There is a Corrigendum (January 2007) associated with this article.
Subject Categories: Electronic materials | Optical, photonic and optoelectronic materials | Computation, modelling and theory
The role of vacancies and local distortions in the design of new phase-change materials
Matthias Wuttig1,
Daniel Lüsebrink1,
Daniel Wamwangi1,
Wojciech We
nic1,
Michael Gille
en2
&
Richard Dronskowski2
Abstract
Phase-change materials are of tremendous technological importance ranging from optical data storage to electronic memories. Despite this interest, many fundamental properties of phase-change materials, such as the role of vacancies, remain poorly understood. 'GeSbTe'-based phase-change materials contain vacancy concentrations around 10% in their metastable crystalline structure. By using density-functional theory, the origin of these vacancies has been clarified and we show that the most stable crystalline phases with rocksalt-like structures are characterized by large vacancy concentrations and local distortions. The ease by which vacancies are formed is explained by the need to annihilate energetically unfavourable antibonding Ge–Te and Sb–Te interactions in the highest occupied bands. Understanding how the interplay between vacancies and local distortions lowers the total energy helps to design novel phase-change materials as evidenced by new experimental data.
- I. Physikalisches Institut (IA), RWTH Aachen, 52056 Aachen, Germany
- Institut für Anorganische Chemie der RWTH Aachen, 52056 Aachen, Germany
Correspondence to: Matthias Wuttig1 e-mail: wuttig@physik.rwth-aachen.de
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