CPU vs RAM in the Issue of ab initio Simulations of Doped Hafnium Oxide for RRAM and FRAM





supercomputer, high performance computing, paradigm of structural calculations, parallelism, quantum chemistry, memristor


Atomic and electronic structure of dopped HfO2 is studied using first principle simulations. The 96- and 324-atom supercell are used to simulate impurity density in the range of 2–6.3 mol.% that is used in real electronic memory devices. The optimal spatial configurations of impurity atoms with an oxygen vacancy are found. It is shown that there are no defect levels in the band gap dopped HfO2 with the optimal structures. The electronic structure of additional neutral oxygen vacancy in HfO2 is equivalent to that of neutral oxygen vacancy in pure HfO2. An increase in the size of a supercell predictably leads to an increase in the need for computing resources. At the same time, the need for RAM is growing faster than for CPU power. Doping HfO2 with Al/La/Y with concentration of up to 6.2 mol.% has negligible effect on the electronic structure of neutral oxygen vacancies.


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How to Cite

Perevalov, T. V., & Islamov, D. R. (2024). CPU vs RAM in the Issue of ab initio Simulations of Doped Hafnium Oxide for RRAM and FRAM. Supercomputing Frontiers and Innovations, 10(3), 18–26. https://doi.org/10.14529/jsfi230303