First-Principles Studies of Antiferromagnetic MnO and NiO Surfaces
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概要
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Surface properities antiferromagnetic MnO(001) and NiO(OOl) are investigated by means of first-principles electronic structure calculations. It is shown that the surface O sites have finite spin magneticmoments of 0.04 μ_B and 0.07 μ_B for MnO and NiO surfaces, respectively. Because of non-zero energygap even at the surface, the spin magnetic moment of Mn and Ni sites are almost the same as those in bulk. At the surface O sites, calculated spin density shows asymmetric distribution comparing with thatof the bulk. These results are explained in detail from calculated partial density of states. By surfacestructural optimization, stable surface structure of O inward rumpled relaxation is obtained for both monoxides.
- 社団法人日本物理学会の論文
- 2003-03-15
著者
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Oguchi Tamio
Department Of Engineering Physics The University Of Electro-communications
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Momida Hiroyoshi
Department Of Quantum Matter Adsm Hiroshima University
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