Details

Autor(en) / Beteiligte

• Luo, Hongzhi
• Zhu, Zhiyong
• Liu, Guodong
• Xu, Shifeng
• Wu, Guangheng
• Liu, Heyan
• Qu, Jingping
• Li, Yangxian

Titel

Ab-initio investigation of electronic properties and magnetism of half-Heusler alloys XCrAl (X=Fe, Co, Ni) and NiCrZ (Z=Al, Ga, In)

Ist Teil von

• Physica. B, Condensed matter, 2008, Vol.403 (1), p.200-206

Ort / Verlag

Amsterdam: Elsevier B.V

Erscheinungsjahr

2008

Quelle

Access via ScienceDirect (Elsevier)

Beschreibungen/Notizen

• The electronic structures and magnetism of the half-Heusler alloys XCrAl (X=Fe, Co, Ni) and NiCrZ (Z=Al, Ga, In) have been investigated to search for new candidate half-metallic materials. Here, we predict that NiCrAl, and NiCrGa and NiCrIn are possible half-metals with an energy gap in the minority spin and a completely spin polarization at the Fermi level. The energy gap can be attributed to the covalent hybridization between the d states of the Ni and Cr atoms, which leads to the formation of bonding and antibonding peaks with a gap in between them. Their total magnetic moments are 1 μ B per unit cell; agree with the Slater–Pauling rule. The partial moment of Cr is largest in NiCrZ alloys and moments of Ni and Al are in antiferromagnetic alignment with Cr. Meanwhile, it is also found that FeCrAl is a normal ferromagnetic metal with a magnetic moment of 0.25 μ B per unit cell and CoCrAl is a semi-metal and non-magnetic.