A first principles study on the full-Heusler compound Cr2MnAl

作者：Li Jia^*; Li Yangxian; Zhou Guoxiang; Sun Yubao; Sun Chang Q

来源：Applied Physics Letters, 2009, 94(24): 242502.

DOI：10.1063/1.3156811

• ab initio calculations
• aluminium alloys
• chromium alloys
• crystal structure
• electronic structure
• ferromagnetic materials
• manganese alloys

The Hg2CuTi-type structure is found to be preferable energy wise than the Cu2MnAl-type structure for full-Heusler Cr2MnAl and exhibits half-metallic ferromagnetism based on first principles. The calculations for the mixed compounds with disorder between B and D sublattices reveal that the case of exchanging one atom maintains the half-metallicity while the case of exchanging two atoms loses it. The electronic structures of the atoms at sites A or C are affected mainly by the nearest-neighboring coordination while that of the atoms at site B are determined by the next-nearest-neighboring coordination.

• 出版日期2009-6-15
• 单位河北工业大学