期刊
CHINESE JOURNAL OF PHYSICS
卷 59, 期 -, 页码 28-34出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cjph.2019.02.014
关键词
Ferromagnetic; mBJ (GGA plus U); Spintronic; Magnetic properties
A full heusler alloy Ru2MoSb is studied using the full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). Structural, electronic and magnetic properties are investigated for this material. We have used the generalized gradient approximation of Perdew, Burke, and Ernzerh (GGA-PBE), the GGA + U and the modified Becke-Johnson potential of GGA + U (mBJ-GGA + U) to model exchange correlation potential. The Hubbard on-site Coulomb interaction correction U is calculated by constraint local density approximation for both 4d elements Ru and Mo. For both approximations GGA + U and mBJ- GGA + U, density of states and band structure reveal that our compound has a half-metallic character. Magnetic properties show that Ru2MoSb is ferromagnetic with an integer magnetic moment of 3 mu B which is in good agreement with the Slater-Pauling rule. The half-metallicity of Ru2MoSb is stable under lattice constant changes which makes it a potential contender for spintronic applications. The negative values of the cohesion energy and the formation energy indicate that our Heusler alloy can be synthesized and stabilized experimentally.
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