First-Principle Investigation on the Secondary Bond in Stable mGeTe·nSb₂Te₃ Pseudo-Binary Chalcogenides

Abstract:

The Te-Te van der Waals-type secondary bond in stable mGeTe·nSb₂Te₃ (GST) pseudo-binary chalcogenides was investigated by means of ab initio calculations. The generalized gradient approximation of Perdew-Burke-Ernzerhof pseudopotential describes the Te-Te secondary bond very well. Whereas the local density approximation pseudopotential over-estimates the bond energy by underestimating the repulsive forces between the adjacent Te atoms. The electron localization function illustrates the chemical bonding nature of the Te-Te secondary bond. Our present results will shed insights on the secondary bonds in GST phase change materials.

• Periodical: Materials Science Forum (Volume 817)
• Pages: 778-783
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.817.778
• Online since: April 2015
• Authors: Bai Sheng Sa, Jian Zhou, Zhi Mei Sun
• Keywords: First-Principle Calculations, Ge₂Sb₂Te₅, Phase Change Materials, Secondary Bond

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