Bonding Nature of Local Structural Motifs in Amorphous GeTe

被引：129

作者：

Deringer, Volker L. ^{[1
]}

Zhang, Wei ^{[2
]}

Lumeij, Marck ^{[1
]}

Maintz, Stefan ^{[1
]}

Wuttig, Matthias ^{[3
,4
,5
]}

Mazzarello, Riccardo ^{[2
,4
,5
]}

Dronskowski, Richard ^{[1
,4
,5
]}

机构：

[1] Rhein Westfal TH Aachen, Inst Inorgan Chem, D-52056 Aachen, Germany

[2] Rhein Westfal TH Aachen, Inst Theoret Solid State Phys, D-52074 Aachen, Germany

[3] Rhein Westfal TH Aachen, Inst Phys IA, D-52074 Aachen, Germany

[4] Rhein Westfal TH Aachen, Julich Aachen Res Alliance JARA FIT, D-52074 Aachen, Germany

[5] Rhein Westfal TH Aachen, JARA HPC, D-52074 Aachen, Germany

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2014年 / 53卷 / 40期

关键词：

bond theory; crystal orbital overlap populations; molecular dynamics; phase-change materials; resistance drift; PHASE-CHANGE MATERIALS; DENSITY-FUNCTIONAL CALCULATIONS; AUGMENTED-WAVE METHOD; PLANE-WAVE; SOLIDS; PSEUDOPOTENTIALS; PROJECTION; VACANCIES; DYNAMICS; COHP;

D O I：

10.1002/anie.201404223

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Despite its simple chemical constitution and unparalleled technological importance, the phase-change material germanium telluride (GeTe) still poses fundamental questions. In particular, the bonding mechanisms in amorphous GeTe have remained elusive to date, owing to the lack of suitable bond-analysis tools. Herein, we introduce a bonding indicator for amorphous structures, dubbed "bond-weighted distribution function" (BWDF), and we apply this method to amorphous GeTe. The results underline a peculiar role of homopolar Ge-Ge bonds, which locally stabilize tetrahedral fragments but not the global network. This atom-resolved (i. e., chemical) perspective has implications for the stability of amorphous "zero bits" and thus for the technologically relevant resistance-drift phenomenon.

引用

页码：10817 / 10820

页数：4

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