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RISS 인기검색어
- 검색키워드
- 저자 : Beata Bia lek (검색결과 2 건)
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이재일,Beata Bia lek 한국물리학회 2008 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.53 No.6
We present the results of the electronic structure calculations for a copper tetraazaporphyrin (CuTAP) model monolayer, both bare and interacting with oxygen. The results are compared with those obtained for copper phthalocyanine. We have found that the CuTAP ferromagnetic configuration is preferred over the paramagnetic one. The calculated value of the magnetic moment of the Cu atom in the CuTAP monolayer is 0.54 µB. It does not affect strongly the magnetic properties of the monolayer, in which all but pyrrole nitrogen atoms remain unpolarized. The presence of oxygen molecules in the vicinity of the metallic center of the CuTAP causes a decrease in the magnetic moment of Cu, but does not much influence the overall magnetic properties of the monolayer. However, it influences slightly the ground-state electronic structure of the monolayer, mainly due to the charge transfer between the tetraazaporphyrin ring and the O2 molecules.
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Magnetic Properties of Anti-Perovskite Tetracobalt-Nitride Surfaces: a First-Principles Study
Gul Rahman,김인기,Lee-Hyun Cho,Beata Bia lek,이재일 한국물리학회 2009 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.54 No.1
We investigate the magnetic properties of the Co4N (001) surface by using the full-potential linerized augmented plane-wave band method. We consider two posible terminations, i.e., Co-atom-terminated and CoN-atom-terminated surfaces. From the calculations of the magnetic moment and the site-projected spin-polarized density of states of each atom in the systems, which remain very similar to the properties of the Co4N bulk structure, we find that surface termination does not influence considerably the magnetic properties of deeper layers in the anti-perovskite (001) surface. The properties of Co atoms in the two outermost layers depend on their position in the unit cell. Co1-type atoms, which are at the corners of a cubical unit cell, are distant from N atoms and they retain an isolated character as the Co atoms in Co fcc crystal Co -type atoms, which occupy the center of the cube faces, interact more strongly with neighboring N atoms. Therefore, the magnetic moment on atoms is smaller than that on atoms at the surface layer (S). Compared to the values of magnetic moments on the corresponding atoms in the bulk structure, the magnetic moments on the surface (S) and (S) atoms are larger: CO 2.01 and 1.55 Ub, respectively. In the CoN-terminated surface, the value obtained for Co (S) is 1.61 ub . The magnetic properties of the Coatoms, which are barely influenced by the presence of N atoms, do not depend much on the surface termination.
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