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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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