This title appears in the Scientific Report : 2017 

Design of L 2 1 -type antiferromagnetic semiconducting full-Heusler compounds: A first principles DFT +  GW study
Tas, M.
Şaşıoğlu, E. / Friedrich, Christoph / Blügel, S. / Galanakis, I. (Corresponding author)
Quanten-Theorie der Materialien; IAS-1
JARA - HPC; JARA-HPC
JARA-FIT; JARA-FIT
Quanten-Theorie der Materialien; PGI-1
Journal of applied physics, 121 (2017) 5, S. 053903
Melville, NY American Inst. of Physics 2017
10.1063/1.4975351
Journal Article
Controlling Configuration-Based Phenomena
Controlling Spin-Based Phenomena
Published on 2017-02-06. Available in OpenAccess from 2018-02-06.
Published on 2017-02-06. Available in OpenAccess from 2018-02-06.
Please use the identifier: http://dx.doi.org/10.1063/1.4975351 in citations.
Please use the identifier: http://hdl.handle.net/2128/16855 in citations.
Antiferromagnetic spintronics is an on-going growing field of research. Employing both standard density functional theory and the GW approximation within the framework of the full-potential linearized augmented-plane-wave method, we study the electronic and magnetic properties of seven potential antiferromagnetic semiconducting Heusler compounds with 18 (or 28 when Zn is present) valence electrons per unit cell. We show that in these compounds G-type antiferromagnetism is the ground state and that they are all either semiconductors (Cr2ScP, Cr2TiZn, V2ScP, V2TiSi, and V3Al) or semimetals (Mn2MgZn and Mn2NaAl). The many-body corrections have a minimal effect on the electronic band structure with respect to the standard electronic structure calculations