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

Published online by Cambridge University Press:  08 November 2013

Pablo Aguado-Puente  and
Javier Junquera
Pablo Aguado-Puente
Affiliation:
Departamento de Ciencias de la Tierra y Física de la Materia Condensada, Universidad de Cantabria, Cantabria Campus Internacional, Avenida de los Castros s/n, 39005 Santander, Spain
Javier Junquera*
Affiliation:
Departamento de Ciencias de la Tierra y Física de la Materia Condensada, Universidad de Cantabria, Cantabria Campus Internacional, Avenida de los Castros s/n, 39005 Santander, Spain
*
Address all correspondence to Javier Junquera at[email protected]
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Abstract

We develop a simple model to compute the energy-dependent decay factors of metal-induced gap states in metal/insulator interfaces considering the collective behavior 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 insulator are 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.

Type
Research Letters
Information
MRS Communications , Volume 3 , Issue 4 , December 2013 , pp. 191 - 197
Copyright
Copyright © Materials Research Society 2013 

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