First-principle investigation on the secondary bond in stable mGeTe·nSb2Te3 pseudo-binary chalcogenides - Details

author：

Sa, B.S. (Sa, B.S..) ^[1] | Zhou, J. (Zhou, J..) ^[2] | Sun, Z.M. (Sun, Z.M..) ^[3]

Indexed by：

Scopus

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.　©　(2015)　Trans　Tech　Publications,　Switzerland.

Keyword：

First-principle calculations; Ge2Sb2Te5; Phase change materials; Secondary bond

Community：

[ 1 ] [Sa, B.S.]College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China
[ 2 ] [Zhou, J.]School of Materials Science and Engineering, and Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing, 100191, China
[ 3 ] [Sun, Z.M.]School of Materials Science and Engineering, and Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing, 100191, China

Reprint 's Address：

Email：

Show more details

Related Keywords：

Source ：

Materials Science Forum

ISSN： 0255-5476

Year： 2015

Volume： 817

Page： 778-783

Language： English

0 . 3 9 9

JCR@2005

Cited Count：

WoS CC Cited Count：

SCOPUS Cited Count：

ESI Highly Cited Papers on the List： 0 Unfold All

WanFang Cited Count：

Chinese Cited Count：

30 Days PV： 3

Affiliated Colleges：

Get Fulltext

DOI Library Discovery Baidu Scholar Search SCOPUS

Type
Departments

All Years Choose Year From to