Berlin 2015 – scientific programme

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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.