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다국어 초록 (Multilingual Abstract)

Based on the density functional theory within the generalized-gradient approximation, the electronic structure and magnetic properties of CsAX2 (A = Mg, Ca, Sr, and Ba; X = N, and O) full- Heusler compounds have been studied. The spin-polarized calculations show that CsAN2/CsAO2 are newly designed d0 half-metals with an integer magnetic moment of 3 μB/1 μB 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 CsAX2 are quite large, thus, the half-metallicity is robust against lattice distortion.

참고문헌 (Reference)

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