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A first-principle study of half-Heusler alloys CKMg and SiKMg
Gang Lei, Xiao-Xiong Liu, Lei Li +3
The structural, electronic, and magnetic properties of half-Heusler alloys CKMg and SiKMg are studied by using first-principle density functional theory. The calculations reveal th…
Half-metallic ferromagnetism in the RbSe and CsTe compounds with CsCl structure: A first-principles study
Huan-Huan Xie, Qiang Gao, Lei Li +3
We investigate the electronic structures and magnetic properties of RbSe and CsTe compounds in CsCl, RS and ZB structures by using first-principles calculation. It is shown that th…
First-principle study on bulk and (1 1 1) surface of MP (M=K and Rb) in rocksalt structure
Qiang Gao, Huan-Huan Xie, Lei Li +4
The electronic and magnetic properties of bulk and (1 1 1) surfaces for MP (M=K ans Rb) in rocksalt structure have been investigated by employing first-principle calculations. The…
A first-principle study on some quanternary Heusler alloys with 4d and 3d transition metal elements
Qiang Gao, Huan-Huan Xie, Lei Li +4
In this letter, we investigate the magnetic properties, electronic structures, Slater-Pauling behaviours of some quanternary Heusler alloys with 4d and 3d transition metal elements…
First-principles study of four quaternary Heusler alloys ZrMnVZ and ZrCoFeZ (Z=Si, Ge)
Huan-Huan Xie, Qiang Gao, Lei Li +3
We investigate the electronic structure and magnetic properties of four quaternary Heusler alloys ZrMnVZ and ZrCoFeZ (Z=Si, Ge) by using first-principle calculations. It is shown t…