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TT: Fachverband Tiefe Temperaturen
TT 49: Frontiers of Electronic Structure Theory: Charge and Spin Dynamics (jointly with O, HL)
TT 49.4: Talk
Tuesday, March 17, 2015, 15:00–15:15, MA 004
Quasi-particle band structure of the transition-metal-based zero-gap semiconductors — •Murat Tas1, Ersoy Sasioglu2, Iosif Galanakis3, Christoph Friedrich2, and Stefan Blügel2 — 1Department of Basic Sciences, İstanbul Kemerburgaz University, 34217 İstanbul, Turkey — 2Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany — 3Department of Materials Science, School of Natural Sciences, University of Patras, GR-26504 Patra, Greece
Zero-gap semiconductors (SCs) are promising materials for a variety of applications ranging from spintronics
to thermoelectricity. Using the GW approximation within the framework of the FLAPW method, we study the
quasi-particle band structure of a number of transition-metal-based zero-gap SCs XX′YZ, where X,
X′ and Y are the transition metal elements, and Z is an sp element. We find that, in
contrast to sp-electron based SCs such as Si and GaAs, the many-body renormalization has a minimal
effect on the electronic band structure of these systems. It turns out that for many compounds the change
of the band gap is less than 0.2 eV, which makes the starting point PBE a good approximation for the
description of the electronic properties of these materials. Furthermore, the band gap can be tuned either
by the variation of the lattice parameter or by the substitution of the Z element.