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Dynamical Approach to Stability

If the AIMD simulation is performed over a sufficiently long time, it is possible to compute the dynamical structure factor S q, w) for frequencies ranging from l/T,T being the total simulation time, and 1/t, t being the simulation time step, and for q [Pg.503]

The fact that GeTe is getting more stressed-rigid upon doping is not the only parameter that influences the stability of the compound. If we compute the vibrational density of states by performing a Fourier transform of the velocity autocorrelation function computed for the AIMD trajectory, we obtain curves plotted in Fig. 18.16. As already found experimentally [62], amorphous GeTe is at the same time elastically [Pg.504]

Kohara, S. Kimura, K. Kobayashi, M. Ttikata, T. Matsunaga, R. Kojima, [Pg.507]

Lencer, M. Salinga, B. Grabowski, T. Hickel, J. Neugebauer, M. Wuttig, Nat. Mater. 7(12), [Pg.507]

Welnic, S. Botti, L. Reining, M. Wuttig, Phys. Rev. Lett. 98236403 (2007) [Pg.508]


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