期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 23, 期 26, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/0953-8984/23/26/265801
关键词
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资金
- Cariplo Foundation
- SNSF [200021-119882]
- MURST
- Graduate School of Excellence Mainz
- Swiss National Science Foundation (SNF) [200021-119882] Funding Source: Swiss National Science Foundation (SNF)
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.
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