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

Timofey V. Perevalov; Damir R. Islamov

doi:10.14529/jsfi230303

Authors

Timofey V. Perevalov Rzhanov Institute of Semiconductor Physics, Siberian Branch of the Russian Academy of Sciences https://orcid.org/0000-0003-0895-6202
Damir R. Islamov Rzhanov Institute of Semiconductor Physics, Siberian Branch of the Russian Academy of Sciences; Novosibirsk State University, Novosibirsk, Russian Federation https://orcid.org/0000-0002-5188-7049

DOI:

https://doi.org/10.14529/jsfi230303

Keywords:

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

Abstract

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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