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

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.