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Wednesday, February 20

Effects of Disorder on the Electronic Structure of Functional Materials

Tom Berlijn, Brookhaven National Laboratory,
Center for Nanophase Materials Sciences - Nanomaterials Theory Institute Seminar
10:00 AM — 11:00 AM, Joint Institute for Computational Sciences (JICS) Auditorium, Building 5100, Room 128
Contact: Bobby Sumpter (sumpterbg@ornl.gov), 865.574.4973

Abstract

Doping is one of the most powerful ways to tune the properties of functional materials such as thermoelectrics, photovoltaics and superconductors. Besides carriers and chemical pressure, the dopants insert disorder into the materials. In this talk I will present two case studies of doped Fe based superconductors: Fe vacancies in KxFeySe2 [1] and Ru substitutions in Ba(Fe1-xRux)2As2 [2]. With the use of a recently developed first principles method [3], non-trivial disorder effects are found that are not only interesting scientifically, but also have potential implications for materials technology. Open questions for further research will be discussed.

[1] TB, P.j. Hirschfeld, W. Ku, PRL 109 (2012)
[2] L. Wang, TB, C.-H. Lin, Y. Wang, P.J. Hirschfeld, W. Ku, PRL 110 (2013)
[3] TB, D. Volja, W. Ku, PRL 106 (2011)