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

  • Dan Duncan (a1), Blanka Magyari-Kope (a1) and Yoshio Nishi (a1)

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 (U d ) and the 2p electrons of oxygen (U p ). Properties calculated using these techniques are compared to results obtained from LDA, GGA, hybrid functionals, and experiment. Ultimately, we show that LDA+U d +U p and GGA+U d +U p 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.

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