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Y. C. Gao,X. T. Wang 한국물리학회 2015 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.66 No.8
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.
Magnetic Properties of MgN and MgC Films on MgO(001) Surfaces
김동유,홍지상 한국물리학회 2012 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.60 No.3
Using the full potential linearized augmented plane wave (FLAPW) method, we have explored the magnetic properties of one monolayer (ML) of MgN and MgC films on MgO(001) surfaces. In addition,the influence of a MgO capping layer on the magnetic states of MgC and MgN films has been investigated. We observed that both MgC/MgO(001) and MgN/MgO(001) display ferromagnetic (FM) state. Interestingly, we find that both free standing MgN film and MgN/MgO(001) systems display half metallic feature. The calculated magnetic moments of C and N in MgC/MgO(001)and MgN/MgO(001) are 0.3 μB and 0.57 μB, respectively. The essential magnetic properties of both systems are unchanged even in the presence of a MgO capping layer. In particular, the half metallic feature in MgN/MgO(001) is still maintained in both the MgN/MgO(001) and the MgO(1 ML)/MgN/MgO(001) systems. The adsorption energy calculations indicate that the MgC layer is physisorbed on MgO(001), while the MgN layer is chemisorbed. Due to the rigid half metallic feature and the character of adsorption, the MgN/MgO(001) can be utilized for potential spintronics purposes.