Valence band structures of titanium nitride and titanium carbide calculated with chemically complete clusters
Valence band structures of titanium nitride and titanium carbide calculated with chemically complete clusters
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DOI：
10.1088/0953-8984/10/42/010
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发表时间：
1998-10
期刊：
影响因子：
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通讯作者：
B. Song;H. Nakamatsu;R. Sekine;T. Mukoyama;K. Taniguchi
中科院分区：
文献类型：
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作者：
B. Song;H. Nakamatsu;R. Sekine;T. Mukoyama;K. Taniguchi
用团簇方法计算了TiN和TiC的价带结构。化学上完全的簇（X = N或C）用于改善簇的终止和Ti-N和Ti-C化学计量对的电中性。给出了TiN和TiC的价带态密度、理论Ti、Ti K和X K X射线发射谱，并与实验结果吻合较好。金属和非金属原子之间的相互作用进行了讨论。在本工作中，还获得了实验Ti的TiN和TiC的X射线发射光谱，使用单色同步辐射。
Valence band structures of TiN and TiC have been calculated by the cluster method. A chemically complete cluster (X = N or C) is used to improve termination of the cluster and electroneutrality of the Ti-N and Ti-C stoichiometric pairs. Density of states for the valence band, theoretical Ti , Ti K and X K x-ray emission spectra for TiN and TiC are presented and are in good agreement with the experimental ones. Interaction between the metal and non-metal atoms is discussed. Experimental Ti x-ray emission spectra for TiN and TiC have also been obtained in the present work, using monochromatized synchrotron radiation.