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The crystal structure of p-type transparent conductive oxide CuBO2

Published online by Cambridge University Press:  18 July 2013

Tiago F.T. Cerqueira ,
Rafael Sarmiento-Pérez ,
Fabio Trani ,
Maximilian Amsler ,
Stefan Goedecker ,
Miguel A.L. Marques  and
Silvana Botti
Tiago F.T. Cerqueira
Affiliation:
Institut Lumière Matière, UMR5306 Université Lyon 1-CNRS, Université de Lyon, F-69622 Villeurbanne Cedex, France
Rafael Sarmiento-Pérez
Affiliation:
Institut Lumière Matière, UMR5306 Université Lyon 1-CNRS, Université de Lyon, F-69622 Villeurbanne Cedex, France
Fabio Trani
Affiliation:
Institute of Theoretical Physics, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
Maximilian Amsler
Affiliation:
Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland
Stefan Goedecker
Affiliation:
Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland
Miguel A.L. Marques
Affiliation:
European Theoretical Spectroscopy Facility
Silvana Botti*
Affiliation:
European Theoretical Spectroscopy Facility
*
Address all correspondence to Silvana Botti atsilvana.botti@univ-lyon1.fr
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Abstract

We employed ab initio global structural prediction algorithms to obtain the ground-state structure of CuBO2 This is a very promising p-type transparent conductive oxide that was synthesized recently, and thought to belong to the delafossite family. We proved that the true ground state is certainly not the delafossite structure, and that the most promising candidate is a low symmetry monoclinic phase. This is still a layered structure, but with boron and copper having a different coordination with respect to the delafossite phase.

Type
Research Letters
Information
MRS Communications , Volume 3 , Issue 3 , September 2013 , pp. 157 - 160
Copyright
Copyright © Materials Research Society 2013 

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