Electronic properties of Y2C3 by first-principles calculations
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概要
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The electronic and structural properties of Y2C3 are studied from first principles. We optimize all the structural parameters, the lattice constant and internal atomic positions, assuming the observed crystal structure symmetry. We also examine the lattice-constant and the C dimer bond length dependences of the electronic properties of Y2C3. It is found that there is a peak structure in close vicinity to the Fermi energy in the density of states for the optimized structure at all the lattice constants studied. This peak structure comes from a flat band along ΓN line.
- 2007-06-15
著者
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OGUCHI Tamio
Department of Quantum Matter, ADSM, Hiroshima University
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Oguchi Tamio
Hiroshima Univ. Hiroshima
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Oguchi Tamio
Department Of Quantum Matter Adsm Hiroshima University
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Oguchi Tamio
Department Of Quantum Matter Graduate School Of Advanced Sciences Of Matter (adsm) Hiroshima Univers
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Oguchi Tamio
Department Of Engineering Physics The University Of Electro-communications
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NISHIKAYAMA Yusuke
Department of Quantum Matter, ADSM, Hiroshima University
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SHISHIDOU Tatsuya
Department of Quantum Matter, ADSM, Hiroshima University
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Shishidou Tatsuya
Department Of Quantum Matter Adsm Hiroshima University
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Shishidou Tatsuya
Department Of Materials Science Faculty Of Science Hiroshima University
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Nishikayama Yusuke
Department Of Quantum Matter Adsm Hiroshima University
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