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Investigation on Ge5−x Sb x Te5 phase-change materials by first-principles method

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Abstract

The structure stability and chemical bonding of Ge5−x Sb x Te5 (x=0,1,2) phase-change alloys were studied by ab initio calculations. By analyzing formation energies, density of states and electron localization function, we have shown that the chemical bonding character of Ge4Sb1Te5 is quite similar to that of GeTe and hence a NaCl crystalline state is expected. The introduction of extra electrons by Sb in Ge4Sb1Te5 and Ge3Sb2Te5 results in states at the Fermi Level. With increasing Sb contents as in Ge3Sb2Te5, the chemical bonding becomes rather inhomogeneous.

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Authors and Affiliations

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

    Naihua Miao, Baisheng Sa, Jian Zhou & Zhimei Sun

  2. Department of Inorganic Non-metallic Materials Science, School of Materials & Engineering, University of Science & Technology Beijing, 100083, Beijing, China

    Lihua Xu

  3. Department of Physics and Materials Science, Condensed Matter Theory Group, Uppsala University, Box 530, 75121, Uppsala, Sweden

    Rajeev Ahuja

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  1. Naihua Miao
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  2. Baisheng Sa
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  3. Jian Zhou
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  4. Lihua Xu
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  5. Zhimei Sun
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  6. Rajeev Ahuja
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Correspondence to Zhimei Sun.

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Miao, N., Sa, B., Zhou, J. et al. Investigation on Ge5−x Sb x Te5 phase-change materials by first-principles method. Appl. Phys. A 99, 961–964 (2010). https://doi.org/10.1007/s00339-010-5709-x

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  • DOI: https://doi.org/10.1007/s00339-010-5709-x

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