First-principles study of nitrogen doping in cubic and amorphous Ge2Sb2Te5

被引：42

作者：

Caravati, S. ^{[1
]}

Colleoni, D. ^{[2
]}

Mazzarello, R. ^{[1
,3
,4
,6
]}

Kuehne, T. D. ^{[1
,5
]}

Krack, M. ^{[7
]}

Bernasconi, M. ^{[2
]}

Parrinello, M. ^{[1
]}

机构：

[1] Swiss Fed Inst Technol, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland

[2] Univ Milano Bicocca, Dipartimento Sci Mat, I-20125 Milan, Italy

[3] Rhein Westfal TH Aachen, Inst Theoret Solid State Phys, D-52056 Aachen, Germany

[4] Rhein Westfal TH Aachen, JARA Fundamentals Future Informat Technol, D-52056 Aachen, Germany

[5] Johannes Gutenberg Univ Mainz, Inst Phys Chem, D-55128 Mainz, Germany

[6] Johannes Gutenberg Univ Mainz, Ctr Computat Sci, D-55128 Mainz, Germany

[7] Paul Scherrer Inst, CH-5232 Villigen, Switzerland

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2011年 / 23卷 / 26期

基金：

瑞士国家科学基金会;

关键词：

WANNIER FUNCTIONS; CRYSTALLIZATION; CONDUCTION; SYSTEMS;

D O I：

10.1088/0953-8984/23/26/265801

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We investigated the structural, electronic and vibrational properties of amorphous and cubic Ge2Sb2Te5 doped with N at 4.2 at.% by means of large scale ab initio simulations. Nitrogen can be incorporated in molecular form in both the crystalline and amorphous phases at a moderate energy cost. In contrast, insertion of N in the atomic form is very energetically costly in the crystalline phase, though it is still possible in the amorphous phase. These results support the suggestion that N segregates at the grain boundaries during the crystallization of the amorphous phase, resulting in a reduction in size of the crystalline grains and an increased crystallization temperature.

引用

页数：13