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First-principle electronic properties of ZrO2 and HfO2 crystals under external electric field

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3 Author(s)
S. Egami ; Dept. of Eng. Phys. & Mech., Kyoto Univ., Japan ; K. Nakamura ; A. Tachibana

We have calculated the dielectric properties of ZrO/sub 2/ and HfO/sub 2/ crystals based on the regional density functional theory using first-principle calculations which enables us to calculate the finite temperature electronic structures under external electric fields and electronic currents. The dielectric constant of ZrO/sub 2/ and HfO/sub 2/ crystals can be estimated by using the wave functions under the condition of no external electric field using perturbation theory. Properties of ZrO/sub 2/ and HfO/sub 2/ as excellent dielectric materials can be demonstrated in terms of this first-principles approach.

Published in:

Gate Insulator, 2001. IWGI 2001. Extended Abstracts of International Workshop on

Date of Conference:

1-2 Nov. 2001