First-principles study of metal-induced gap states in metal/oxide interfaces and their relation with the complex band structure

Pablo Aguado-Puente, Javier Junquera
2013 MRS Communications  
We develop a simple model to compute the energy-dependent decay factors of metal-induced gap states in metal/insulator interfaces considering the collective behaviour of all the bulk complex bands in the gap of the insulator. The agreement between the penetration length obtained from the model (considering only bulk properties) and full first-principles simulations of the interface (including explicitly the interfaces) is good. The influence of the electrodes and the polarization of the
more » ... r is analyzed. The method simplifies the process of screening materials to be used in Schootky barriers or in the design of giant tunneling electroresistance and magnetoresistance devices.
doi:10.1557/mrc.2013.43 fatcat:tyl3oyfc2feondgb5fefcwwk6q