期刊
SOLID STATE COMMUNICATIONS
卷 260, 期 -, 页码 14-18出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2017.05.013
关键词
Alloys; Full-heusler; Half metallicity; Elastic properties
The structural, electronic and elastic properties of full-Heusler alloys Cs2CrGe are examined in this study using FP-LAPW method based on density functional theory. Results of our calculations predict that the Hg2CuTi-type structure is more stable than the Cu2MnAl-type structure and that the ground state of this alloy is ferromagnetic. The band structure of Cs2CrGe 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 mu(B). Elastic properties indicate that our compound is ductile, anisotropic and not too rigid.
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