Electronic structure and magnetic state of InCNi3

Wu SQ; Hou ZF; Zhu ZZ

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Electronic structure and magnetic state of InCNi3

机译：InCNi3的电子结构和磁态

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Using the projector augmented wave method within the local density approximation and the generalized gradient approximation, we have studied the electronic structures and magnetic state of cubic antiperovskite InCNi3. It is found that Ni 3d states play dominant roles near the Fermi level of this compound. The analysis of bonding nature in InCNi3 implies that Ni 3d and C 2p states exhibit strong hybridization. Both the spin-polarized calculations and the fixed-spin-moment calculations indicate that cubic antiperovskite InCNi3 has a stable paramagnetic (non-magnetic) state.

机译：在局部密度近似和广义梯度近似的范围内，使用投影机增强波方法，研究了立方抗钙钛矿InCNi3的电子结构和磁态。发现Ni 3d态在该化合物的费米能级附近起主导作用。对InCNi3中键合性质的分析表明，Ni 3d和C 2p态表现出强杂交。自旋极化计算和固定自旋矩计算均表明立方抗钙钛矿InCNi3具有稳定的顺磁（非磁性）状态。

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《Physica, B. Condensed Matter》 |2008年第24期|共4页
作者
Wu SQ; Hou ZF; Zhu ZZ;
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正文语种 eng
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关键词
Electronic structures; Totalene rgycal culations; Intermetallic compounds;

机译：电子结构;全烯类化合物;金属间化合物;

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Electronic structure and magnetic state of InCNi3

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