1. Insight view of Hf2CrZ (Z = B, Ga, In, Si, Ge, Sn) Heusler materials via DFT calculations: A study on structural, electronic and magnetic properties
- Author
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S. H. Naqib, Rabah Khenata, S. Bin Omran, R. Ahmed, A. Bouhemadou, F. Dahmane, C. Zouaneb, H. Meradji, Sikander Azam, and A. Abdiche
- Subjects
Materials science ,Magnetic moment ,Materials Science (miscellaneous) ,02 engineering and technology ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,01 natural sciences ,Electronic, Optical and Magnetic Materials ,WIEN2k ,Crystallography ,0103 physical sciences ,Materials Chemistry ,Density functional theory ,010306 general physics ,0210 nano-technology - Abstract
In this study, we have investigated the structural, electronic and magnetic properties of the Hf2CrZ (Z = B, Ga, In, Si, Ge, Sn) full Heusler materials in both Hg2CuTi and Cu2MnAl type structures. These investigations have been carried out by employing the first-principles computational method - full potential (FP) linearized (L) augmented plane-wave plus local orbital (APW + lo) - framed within the density functional theory (DFT) and embodied in WIEN2k computational package. Our investigations show that Cu2MnAl-type structures of the Hf2CrZ (Z = B,Ga,In, Si, Ge, Sn) Heusler compounds are more stable than that of Hg2CuTi-type ones. Our investigations also show that Hg2CuTi type structure of Hf2CrZ Heusler alloys demonstrates half-metallic character for Hf2CrZ (Z = B,Ga, In) with a value of the magnetic moment 1 μB and lower value for Hf2CrZ (Z = Si, Ge, Sn).
- Published
- 2021