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Structural, dynamical, and electronic properties of transition metal-doped Ge2Sb2Te5 phase-change materials simulated by ab initio molecular dynamics
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10.1063/1.4736577
/content/aip/journal/apl/101/2/10.1063/1.4736577
http://aip.metastore.ingenta.com/content/aip/journal/apl/101/2/10.1063/1.4736577
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Figures

Image of FIG. 1.
FIG. 1.

Simulated structures of TM-doped Ge2Sb2Te5. The images above show the relaxed amorphous (top) and crystalline (bottom) structures of the (a) undoped and (b) Mn/(c) Zn-doped GST models at the end of the quench and annealing periods of the simulation. An expanded view of the local atomic geometries around the TM atoms is shown to the right of the doped models. The color-coding of the atoms is Ge—blue, Sb—red, Te—green, Mn—purple, and Zn—orange. These images were produced using the vmd software (Ref. 21).

Image of FIG. 2.
FIG. 2.

Bond-angle distributions for the TM atoms in the amorphous (solid lines) and crystalline (dashed lines) phases. The color-coding of the lines is Mn—purple, Zn—orange.

Image of FIG. 3.
FIG. 3.

Atomic dynamics of TM-doped Ge2Sb2Te5 during the phase transition. (a) A time-dependent Fourier analysis indicates that the undoped (black line) and Mn/Zn-doped (purple/orange lines) systems all crystallised within 250 ps of annealing. (b) The Zn MSDs during annealing show large fluctuations, even after crystallization (marked by an arrow on the time axis). The inset shows the coordination geometry around the Zn atom at the three points marked on the curves. The color-coding of the atoms is as in Figure 1.

Image of FIG. 4.
FIG. 4.

Calculated TM-dopant atomic charges in the amorphous (left, blue) and crystalline (middle, red) models of Ge2Sb2Te5, shown in Figure 1, compared to those in the corresponding TM telluride minerals (right, yellow).

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/content/aip/journal/apl/101/2/10.1063/1.4736577
2012-07-12
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structural, dynamical, and electronic properties of transition metal-doped Ge2Sb2Te5 phase-change materials simulated by ab initio molecular dynamics
http://aip.metastore.ingenta.com/content/aip/journal/apl/101/2/10.1063/1.4736577
10.1063/1.4736577
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