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Ab-Initio Modeling of the Resistance Switching Mechanism in RRAM Devices: Case Study of Hafnium Oxide (HfO2)

Published online by Cambridge University Press:  22 May 2012

Dan Duncan ,
Blanka Magyari-Kope  and
Yoshio Nishi
Dan Duncan
Affiliation:
Stanford University Department of Electrical Engineering, 350 Serra Mall Stanford, CA, U.S.A.
Blanka Magyari-Kope
Affiliation:
Stanford University Department of Electrical Engineering, 350 Serra Mall Stanford, CA, U.S.A.
Yoshio Nishi
Affiliation:
Stanford University Department of Electrical Engineering, 350 Serra Mall Stanford, CA, U.S.A.
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Abstract

The structures and energies of stoichiometric and oxygen-deficient monoclinic HfO2 were calculated using density functional theory. The electronic interactions in HfO2 were calculated using the LDA+U and GGA+U formalisms, where on-site Coulomb corrections were applied to the 5d electrons of hafnium (Ud) and the 2p electrons of oxygen (Up). Properties calculated using these techniques are compared to results obtained from LDA, GGA, hybrid functionals, and experiment. Ultimately, we show that LDA+Ud+Up and GGA+Ud+Up calculations of HfO2’s electronic and structural properties achieve a level of accuracy on par with much more computationally demanding hybrid functional techniques, such as PBE0 and HSE06.

Keywords

memoryHfelectronic structure
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1430: Symposium E – Materials and Physics of Emerging Nonvolatile Memories , 2012 , mrss12-1430-e11-01
Copyright
Copyright © Materials Research Society 2012

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References

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