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Abstract The structural, electronic and elastic properties of full-Heusler alloys Cs 2 CrGe are examined in this study using FP-LAPW method based on density functional theory. Results of our calculations… Click to show full abstract
Abstract The structural, electronic and elastic properties of full-Heusler alloys Cs 2 CrGe are examined in this study using FP-LAPW method based on density functional theory. Results of our calculations predict that the Hg 2 CuTi-type structure is more stable than the Cu 2 MnAl-type structure and that the ground state of this alloy is ferromagnetic. The band structure of Cs 2 CrGe shows half metallic behavior for the two approaches GGA and mBJ-GGA with an indirect band gap. The total magnetic moment calculated is in good agreement with the Slater-Pauling rule for full-Heusler alloys with an important magnetic moment equal to 4 µ B . Elastic properties indicate that our compound is ductile, anisotropic and not too rigid.
Journal Title: Solid State Communications
Year Published: 2017
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