Robin Hilgers^1,2*, Daniel Wortmann¹, Stefan Blügel^1,2

1 Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich and JARA, Jülich, Germany

2 Department of Physics, RWTH Aachen University, Aachen, Germany

* Corresponding authors emails: robin.hilgers@rwth-aachen.de

DOI10.24435/materialscloud:v5-5z [version v1]

Publication date: Nov 03, 2023

How to cite this record

Robin Hilgers, Daniel Wortmann, Stefan Blügel, Density of states of full and inverse Heusler magnetic alloys, Materials Cloud Archive 2023.166 (2023), doi: 10.24435/materialscloud:v5-5z.

Description

The provided AiiDA database contains magnetic electronic structure calculations from a selection of full (L2₁) and inverse (XA) Heusler alloys. The examined crystal structures were taken from the Materials Project database. The data was obtained to examine the spin-polarization of the density of states amongst different compounds. The FLAPW code FLEUR has been combined with the GGA-based PBE functional to compute the structures. Spin-orbit interaction has been considered in second variation within the presented calculations. Complete list of included Heusler compounds: – L2₁: Co₂CrSb, Co₂GeCr, Co₂HfAl, Co₂HfGa, Co₂HfIn, Co₂ScGe, Co₂SnNb, Co₂VZn, Co₂ZnGe, Co₂ZnNb, Co₂ZnTa, Co₂ZrGa, Cu₂FeSn, Cu₂MnSb, Cu₂MnSn, Fe₂CoGa, Fe₂CoGe, Fe₂CoSi, Fe₂CrGa, Fe₂CrSi, Fe₂CrSi, Fe₂CrSn, Fe₂CrSn, Fe₂TaGe, Fe₂TiGa, Fe₂TiIn, FeMn₂P, Ir₂FeGa, Ir₂TcTl, Mn₂CrSi, Mn₂RuSi, Mn₂TaGe, Mn₂VIn, Mn₂WGa, Ni₂FeGa, Ni₂MnSb, Ni₂MnSi, Ni₂MnSn, Rh₂FeGa, Rh₂FeIn, Rh₂FeSn, Rh2MnSi, Rh2MnSn, Rh2TiMn, Rh2ZnFe, Ru2FeGe, Ru2FeSi, Ru2FeSn, Ru2ZrSb, Sc2MnSi, Sc2MnSn, ScCo2Sn, and Ti2CoIr – XA: Fe₂CoGa, Fe₂CoSi, Fe₂NiSi, Mn₂CoGa, Mn₂CoGe, Mn₂CoIn, Mn₂CoSb, Mn₂CoSi, Mn₂CoSn, Mn₂CuGe, Mn₂CuSb, Mn₂NiSb, Mn₂NiSi, Ni₂MnSb, Sc₂MnSi, Sc₂MnSn, Ti₂CoGe, Ti₂CoIn, Ti₂CoSi, Ti₂CuAl, Ti₂FeSi, Ti₂NiAl, Ti₂NiGa, Ti₂NiIn, Ti₂MnSi, Ti₂ZnAl, and V₂NiSb

Materials Cloud sections using this data

Files

File name	Size	Description
Mn2WAlL21.aiida MD5md5:e809d38ef13dbae4fb3243b039e69d34 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	50.5 MiB	Failed DOS calculation of L21 Mn2WAl which is referenced in one of our upcoming publications
L21Heuslers.aiida MD5md5:9bd272ee77d1dcaa34be54b14be9e902 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	8.9 GiB	AiiDA database containing 53 L21 Heusler alloy FLAPW DOS results
L21-UUID.txt MD5md5:1122b6c1158d1221a646b3caeae59214	2.3 KiB	UUID's of individual DOS calculations of the L21 Heusler structures
XAHeuslers.aiida MD5md5:713440b94b7ca12b16c5f7bfffd17fd9 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	8.3 GiB	AiiDA database containing 27 XA Heusler alloy FLAPW DOS results
XA-UUID.txt MD5md5:fdc410cc6b36c2fb559122759c8cb9e6	1.2 KiB	UUID's of individual DOS calculations of the XA Heusler structures

License

Files and data are licensed under the terms of the following license: MIT License.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

Density of States density-functional theory FLAPW PBE Magnetic Materials Full Heusler Inverse Heusler