First-principle investigation of the d 0 half-metallic properties in full-Heusler compounds CsAX2 (A = Mg, Ca, Sr, and Ba; X = N, and O)

作者：Gao, Y. C.^*; Wang, X. T.

来源：Journal of the Korean Physical Society, 2015, 66(8): L1160-L1166.

DOI：10.3938/jkps.66.1160

• d(0) half-metallicity
• Electronic structure
• Full-Heusler compound

Based on the density functional theory within the generalized-gradient approximation, the electronic structure and magnetic properties of CsAX(2) (A = Mg, Ca, Sr, and Ba; X = N, and O) full- Heusler compounds have been studied. The spin-polarized calculations show that CsAN(2)/CsAO(2) are newly designed d (0) half-metals with an integer magnetic moment of 3 mu (B) /1 mu (B) in their ferrimagnetic ground states. Importantly, the strong spin-polarization of the p states of N and O atoms is found to be the origin of the magnetic moment and the half-metallicity. Also, the half-metallic gaps of CsAX(2) are quite large, thus, the half-metallicity is robust against lattice distortion.

• 出版日期2015-4
• 单位河北工业大学; 华北理工大学