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Título : TinO2n−1 Magnéli phases studied using density functional theory
Autor : Padilha, Antonio
Osorio Guillén, Jorge Mario
Rocha, A. R.
Dalpian, Gustavo Martini
Palabras clave : Conductores
Densidad funcional
Dispositivos
Estructuras
Industria electrónica
Oxígeno
Fecha de publicación : 2014
Editorial : The American Physical Society
Citación : Padilha, A. C. M., Osorio Guillén, J. M., Rocha, A. R., & Dalpian, G. M. (2014). TinO2n−1 Magnéli phases studied using density functional theory. Physical Review B: Condensed Matter. 90(035213), 1-7.
Abstract : Defects in the rutile TiO2 structures have been extensively studied, but the intrinsic defects of the oxygendeficient TinO2n−1 phases have not been given the same amount of consideration. Those structures, known as Magneli phases, are characterized by the presence of ordered planes of oxygen vacancies, also known as shear ´ planes, and it has been shown that they form conducting channels inside TiO-based memristor devices. Memristors are excellent candidates for a new generation of memory devices in the electronics industry. In this paper we present density-functional-theory–based electronic structure calculations for TinO2n−1 Magneli structures using ´ PBESol+U (0 U 5 eV) and Heyd-Scuseria-Ernzerhof functionals, showing that intrinsic defects present in these structures are responsible for the appearance of states inside the band gap, which can act as intrinsic dopants for the enhanced conductivity of TiO2 memristive devices.
Grupo de INV. : Ciencia de los Materiales
URI : http://hdl.handle.net/10495/7985
ISSN : 2469-9950
2469-9969 E
Aparece en las colecciones: CIEN (Centro de Investigaciones en Ciencias Exactas y Naturales)

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