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

摘要

We have calculated the dielectric properties of ZrO₂and HfO₂ crystals based on the regional density functionaltheory using first-principle calculations which enables us to calculatethe finite temperature electronic structures under external electricfields and electronic currents. The dielectric constant of ZrO₂ and HfO₂ crystals can be estimated by using the wavefunctions under the condition of no external electric field usingperturbation theory. Properties of ZrO₂ and HfO₂as excellent dielectric materials can be demonstrated in terms of thisfirst-principles approach