First-principles theoretical study of metallic states of DCNQI-(Cu,Ag,Li) systems.
First-principles theoretical study of metallic states of DCNQI-(Cu,Ag,Li) systems.
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DCNQI-(Cu,Ag,Li)体系金属态的第一性原理理论研究。
DOI：
10.1103/physrevb.54.10452
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发表时间：
1996
期刊：
影响因子：
--
通讯作者：
Terakura
中科院分区：
文献类型：
--
作者：
Miyazaki;Terakura
采用基于局部密度近似和广义梯度近似的第一性原理方法，研究了几种有机固体材料（r1, r2 - dcnqi） m2的详细电子结构。目前的计算很好地解释了不同金属阳离子（M= Li， Ag和Cu）产生的电子性质的定性差异。基于目前的计算，还解释了r1 = r2 = I系统的独特方面。（DMe-DCNQI） 2 Cu的de Haas-van Alphen测量所观察到的非常小的空穴费米表面通过观察到的晶体结构计算得到了很好的再现。©1996美国物理学会。
The detailed electronic structures of several materials of organic solids,(R 1, R 2-DCNQI) 2 M, were studied with the first-principles method based on the local-density approximation supplemented by the generalized gradient approximation. The present calculations account well for the qualitative differences in the electronic properties produced by different metal cations (M= Li, Ag, and Cu). Unique aspects of the systems with R 1= R 2= I are also explained based on the present calculations. The very small hole Fermi surface observed by the de Haas–van Alphen measurement for (DMe-DCNQI) 2 Cu was well reproduced by the calculation with the observed crystal structure.© 1996 The American Physical Society.