Electronic structure of KCa 2 Nb 3 O 10 as envisaged by density functional theory and valence electron energy loss spectroscopy

Kulpreet Singh Virdi,1,* Yaron Kauffmann,2 Christian Ziegler,1,3 Pirmin Ganter,1 Bettina V. Lotsch,1,3 Wayne D. Kaplan,2 Peter Blaha,4 and Christina Scheu1 1Department of Chemistry, Ludwig-Maximilians-Universität München, Butenandtstraße 11, Munich 81377, Germany 2Department of Materials Science and Engineering, Technion—Israel Institute of Technology, Haifa 32000, Israel 3Max Planck Institute for Solid State Research, Heisenbergstraße 1, Stuttgart 70569, Germany 4Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria (Received 28 August 2012; revised manuscript received 22 January 2013; published 7 March 2013)