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In this paper, we present ab initio computer models of Cu-doped amorphousTa2O5 , a promising candidate for Conducting Bridge Random Access Memory(CBRAM) memory devices, and study the structural, electronic, charge transportand vibrational properties based on plane-wave density functional methods. Weoffer an atomistic picture of the process of phase segregation/separationbetween Cu and Ta2O5 subnetworks. Electronic calculations show that the modelsare conducting with extended Kohn-Sham orbitals around the Fermi level. Inaddition to that, we also characterize the electronic transport using theKubo-Greenwood formula modified suitably to calculate the space-projectedconductivity (SPC). Our SPC calculations show that Cu clusters andunder-coordinated Ta adjoining the Cu are the conduction-active parts of thenetwork. We also report information about the dependence of the electricalconductivity on the connectivity of the Cu sub-matrix. Vibrational calculationsfor one of the models has been undertaken with an emphasis on localization andanimation of representative modes.

Structure and charge transport of amorphous $Cu$-doped $Ta_2O_5$ : An ab initio study