| Autor: |
Thapa, Rajendra, Bhattarai, Bishal, Kozicki, M. N., Subedi, Kashi N., Drabold, D. A. |
| Rok vydání: |
2020 |
| Předmět: |
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| Zdroj: |
Phys. Rev. Materials 4, 064603 (2020) |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1103/PhysRevMaterials.4.064603 |
| Popis: |
In this paper, we present ab initio computer models of Cu-doped amorphous Ta2O5 , a promising candidate for Conducting Bridge Random Access Memory (CBRAM) memory devices, and study the structural, electronic, charge transport and vibrational properties based on plane-wave density functional methods. We offer an atomistic picture of the process of phase segregation/separation between Cu and Ta2O5 subnetworks. Electronic calculations show that the models are conducting with extended Kohn-Sham orbitals around the Fermi level. In addition to that, we also characterize the electronic transport using the Kubo-Greenwood formula modified suitably to calculate the space-projected conductivity (SPC). Our SPC calculations show that Cu clusters and under-coordinated Ta adjoining the Cu are the conduction-active parts of the network. We also report information about the dependence of the electrical conductivity on the connectivity of the Cu sub-matrix. Vibrational calculations for one of the models has been undertaken with an emphasis on localization and animation of representative modes. |
| Databáze: |
arXiv |
| Externí odkaz: |
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