超晶格
晶格常数
材料科学
晶体结构
锡
钛
电子结构
碳化钛
基态
结晶学
碳化物
凝聚态物理
化学物理
原子物理学
衍射
化学
物理
冶金
量子力学
光电子学
作者
David L. Price,Bernard R. Cooper
出处
期刊:Physical review
日期:1989-03-15
卷期号:39 (8): 4945-4957
被引量:350
标识
DOI:10.1103/physrevb.39.4945
摘要
A full-potential linearized muffin-tin orbital calculation is presented of titanium-carbon systems in a variety of crystallographic forms. The calculated electronic structure, total energies, and equilibrium lattice constants are determined for the ground-state NaCl structure of TiC and for prototype superlattice structures, and these results are discussed in terms of the nature of bonding found in TiC. Similar calculations are also given for WC in two of these crystalline forms, and the differing ground-state structure and equilibrium lattice constants in these two carbide materials are related to the behavior of those metallic d states which are occupied in WC and unoccupied in TiC. The behavior of these one-electron states, which stabilize WC in a simple hexagonal form, is similar to the calculated behavior of associated states in the prototype superlattice Ti-C structures, and these states are found to play a similar role in determining the structural characteristics in these systems. Some of the properties and probable stability of the various crystalline forms are also discussed in terms of our results.
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