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Ab initio studies on electronic and magnetic properties of X2PtGa (X=Cr, Mn, Fe, Co) Heusler alloys
- Source :
- Journal of Magnetism and Magnetic Materials. 423:395-404
- Publication Year :
- 2017
- Publisher :
- Elsevier BV, 2017.
-
Abstract
- Using first-principles calculations based on density functional theory, we probe the electronic and magnetic properties of X$_{2}$PtGa (X being Cr, Mn, Fe, Co) Heusler alloys. Our calculations predict that all these systems possess inverse Heusler alloy structure in their respective ground states. Application of tetragonal distortion leads to lowering of energy with respect to the cubic phase for all the materials. The equilibrium volumes of both the phases are nearly the same. These results of our calculations indicate that all these materials are prone to undergo martensite transition, as has been recently shown theoretically for Mn$_{2}$PtGa in the literature. Ground state with a tetragonal symmetry of these materials is supported by the observation of soft tetragonal shear constants in their cubic phase. By comparing the energies of various types of magnetic configurations of these alloys we predict that Cr$_{2}$PtGa and Mn$_{2}$PtGa possess ferrimagnetic configuration whereas Fe$_{2}$PtGa and Co$_{2}$PtGa possess ferromagneic configuration in their respective ground states.<br />12 pages, 8 figures
- Subjects :
- Condensed Matter - Materials Science
Materials science
Condensed matter physics
Ab initio
Materials Science (cond-mat.mtrl-sci)
FOS: Physical sciences
02 engineering and technology
021001 nanoscience & nanotechnology
Condensed Matter Physics
01 natural sciences
Electronic, Optical and Magnetic Materials
Condensed Matter::Materials Science
Tetragonal crystal system
Ferromagnetism
Ferrimagnetism
Phase (matter)
Martensite
0103 physical sciences
Density functional theory
010306 general physics
0210 nano-technology
Ground state
Subjects
Details
- ISSN :
- 03048853
- Volume :
- 423
- Database :
- OpenAIRE
- Journal :
- Journal of Magnetism and Magnetic Materials
- Accession number :
- edsair.doi.dedup.....61d9157278ca07af3f1e58541d97e8fe