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

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CPU vs RAM in the Issue of ab initio Simulations of Doped Hafnium Oxide for RRAM and FRAM. / Perevalov, Timofey V.; Islamov, Damir R.

In: Supercomputing Frontiers and Innovations, Vol. 10, No. 3, 2023, p. 18-26.

Research output: Contribution to journal › Article › peer-review

Author

Perevalov, Timofey V. ; Islamov, Damir R. / CPU vs RAM in the Issue of ab initio Simulations of Doped Hafnium Oxide for RRAM and FRAM. In: Supercomputing Frontiers and Innovations. 2023 ; Vol. 10, No. 3. pp. 18-26.

BibTeX

@article{ca94dcf5d4b149ab913ed78bf1f30731,

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

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.",

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

author = "Perevalov, {Timofey V.} and Islamov, {Damir R.}",

note = "This work was supported by the Russian Science Foundation, grant No. 22-22-00634. The simulation was performed at the ISP SB RAS cluster. Публикация для корректировки.",

year = "2023",

doi = "10.14529/JSFI230303",

language = "English",

volume = "10",

pages = "18--26",

journal = "Supercomputing Frontiers and Innovations",

issn = "2409-6008",

publisher = "South Ural State University",

number = "3",

}

RIS

TY - JOUR

T1 - CPU vs RAM in the Issue of ab initio Simulations of Doped Hafnium Oxide for RRAM and FRAM

AU - Perevalov, Timofey V.

AU - Islamov, Damir R.

N1 - This work was supported by the Russian Science Foundation, grant No. 22-22-00634. The simulation was performed at the ISP SB RAS cluster. Публикация для корректировки.

PY - 2023

Y1 - 2023

N2 - 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.

AB - 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.

KW - high performance computing

KW - memristor

KW - paradigm of structural calculations

KW - parallelism

KW - quantum chemistry

KW - supercomputer

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85185183754&origin=inward&txGid=f46a9ba5da79e6fae12cc439224949d1

UR - https://www.mendeley.com/catalogue/42084979-3ef2-3d29-90a2-1733e1f3eaf7/

U2 - 10.14529/JSFI230303

DO - 10.14529/JSFI230303

M3 - Article

VL - 10

SP - 18

EP - 26

JO - Supercomputing Frontiers and Innovations

JF - Supercomputing Frontiers and Innovations

SN - 2409-6008

IS - 3

ER -

ID: 59772531