Journal Article

FZJ-2016-02702

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Quasiparticle band structure of the almost-gapless transition-metal-based Heusler semiconductors143

Tas, M. (Corresponding author) ; Sasioglu, E. ; Galanakis, I. ; Friedrich, C.FZJ* ; Blügel, S.FZJ*

2016
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/11256  doi:10.1103/PhysRevB.93.195155

Abstract: Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the GW approximation within the framework of the FLAPW method, we study the quasiparticle band structure of a number of such compounds being almost gapless semiconductors. We find that in contrast to the sp-electron based semiconductors such as Si and GaAs, in these systems, the many-body corrections have a minimal effect on the electronic band structure and the energy band gap increases by less than 0.2 eV, which makes the starting point density functional theory (DFT) a good approximation for the description of electronic and optical 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 sp-chemical element.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)

Research Program(s):

1. 142 - Controlling Spin-Based Phenomena (POF3-142) (POF3-142)
2. 143 - Controlling Configuration-Based Phenomena (POF3-143) (POF3-143)

Appears in the scientific report 2016

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Database coverage:
; ; ; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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