First-principles study on the half-metallic properties of the d0 quaternary Heusler compounds: KCaCBr and KCaCI

作者：Du, Jiangtao; Dong, Shengjie; Wang, X. T.; Zhao, Hui; Wang, L. Y.^*; Feng, L. F.^*

来源：AIP Advances, 2016, 6(10): 105308.

DOI：10.1063/1.4966143

• GENERALIZED GRADIENT APPROXIMATION
• MAGNETIC-PROPERTIES
• FERROMAGNETISM
• GEKCA
• GE
• SI
• PREDICTION
• SURFACES
• ORIGIN
• SNKCA

With ab initio calculations, we studied the structural, electronic, and magnetic properties of quaternary Heusler compounds KCaCX (X = Br and I) adopted stable and metastable phases. We found that the most stable structure is type-3 atomic arrangement configuration where K, Ca, C, and X atoms occupy (0, 0, 0), (0.5, 0.5, 0.5), (0.25, 0.25, 0.25) and (0.75, 0.75, 0.75) positions, respectively. The metastable one is type-1 configuration where K, C, Ca and X occupy (0, 0, 0), (0.5, 0.5, 0.5), (0.25, 0.25, 0.25) and (0.75, 0.75, 0.75) positions, respectively. The results show that they are half-metallic ferromagnets with integer magnetic moments of 2.0 mu(B) at their equilibrium lattice constants. It is also found that the spin-polarization is mainly from the C-2p states. In addition, KCaCBr compound with type-1 configuration shows an electronic transition from ordinary half-metallic state to zero-gap half-metallic state with the changing the lattice parameter.

• 出版日期2016-10
• 单位河北工业大学; 天津师范大学; 天津大学