First-principles investigation on the phase stability and chemical bonding of mInSb·nInTe phase-change random alloys

Miao N.; Sa B.; Zhou J.Sun Z.Blomqvist A.Ahuja R.

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First-principles investigation on the phase stability and chemical bonding of mInSb·nInTe phase-change random alloys

机译：First-principles investigation on the phase stability and chemical bonding of mInSb·nInTe phase-change random alloys

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The phase stability and bond character of mInSb·nInTe (m=1, n=2 or 3) phase-change materials have been investigated by means of ab initio calculations. The results show that In_3SbTe_2 (IST312) is a metastable phase and is less stable than In_4Sb_1Te _3 (IST413). IST312 will decompose into In-Sb and In-Te as analyzed by formation energies. The chemical bonding in IST312 is rather inhomogeneous, i.e. strong and weak In-Sb or In-Te bonded pairs observed in IST312, which is similar to the available phase-change materials and may lead to its easy phase-change. While in IST413, the bond strengths of In-Sb or In-Te are identical. The present results will provide a fundamental understanding on the phase stability and chemical bonding of mInSb·nInTe (m=1, n=2 or 3) alloys and may be applied to develop new InSbTe based phase-change materials.

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来源
《Solid State Communications》 |2010年第30期|1375-1377|共3页
作者
Miao N.; Sa B.; Zhou J.Sun Z.Blomqvist A.Ahuja R.;
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作者单位

Department of Materials Science and Engineering, College of Materials, Xiamen University, 361005 Xiamen, China;

Department of Physics and Materials Science, Condensed Matter Theory Group, Uppsala University, 75121 Uppsala, Sweden;

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正文语种英语
中图分类固体物理学;
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Crystal binding and equation of state; Semiconductors;

First-principles investigation on the phase stability and chemical bonding of mInSb·nInTe phase-change random alloys

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