Metal impurities in an oxide: Ab initio study of electronic and structural properties of Cd in rutile TiO<sub>2</sub>

In this work we undertake the problem of a transition metal impurity in an oxide. We present an ab initio study of the relaxations introduced in TiO<sub>2</sub> when a Cd impurity substitutionally replaces a Ti atom. Using the full-potential linearized-augmented-plane-wave method, we obt...

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Detalles Bibliográficos
Autores principales:	Errico, Leonardo Antonio, Fabricius, Gabriel, Rentería, Mario
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	2003
Materias:	Física Ciencias Exactas metal impurity electric field gradients structural relaxations electronic structure
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/126325 https://journals.aps.org/prb/abstract/10.1103/PhysRevB.67.144104
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

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