First-principles study of pressure effects on the molecular solids(CH3)4X[M(dmit)2]2(X=N,PandM=Ni,Pd)
First-principles study of pressure effects on the molecular solids(CH3)4X[M(dmit)2]2(X=N,PandM=Ni,Pd)
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压力对分子固体(CH3)4X[M(dmit)2]2(X=N,PandM=Ni,Pd)影响的第一性原理研究
DOI：
10.1103/physrevb.68.035116
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发表时间：
2003
影响因子：
3.7
通讯作者：
T. Ohno
中科院分区：
文献类型：
--
作者：
T. Miyazaki;T. Ohno
我们研究了压力对分子固体 (CH 3 ) 4 N[Ni(dmit) 2 ] 2 、β-(CH 3 ) 4 N[Pd(dmit) 2 ] 2 和 β'-(CH 3 ) 4 P[Pd(dmit) 2 ] 2 (dmit=2-thioxo-1,3-dithion-4,5-dithiolate) 的影响基于密度泛函理论的第一性原理计算。通过优化晶格参数计算压力下的原子和电子结构。尽管在压力下分子固体的晶格参数的理论优化很困难，因为它们通常很软，但我们表明，本方法可以产生有关压力对此类材料影响的重要信息。我们发现，Ni盐和Pd盐之间由压力引起的电子结构的变化有质的不同。对两种钯盐的研究表明，它们在环境压力下的能带结构存在明显差异，而压力对每种钯盐的影响几乎相同。
We study the pressure effects on the molecular solids (CH 3 ) 4 N[Ni(dmit) 2 ] 2 , β-(CH 3 ) 4 N[Pd(dmit) 2 ] 2 and β'-(CH 3 ) 4 P[Pd(dmit) 2 ] 2 (dmit=2-thioxo-1,3-dithion-4,5-dithiolate) using first-principles calculations based on the density-functional theory. The atomic and electronic structures under pressure are calculated with optimizing lattice parameters. Although theoretical optimization of lattice parameters of molecular solids under pressure is difficult as they are generally soft, we show that the present approach can yield important information concerning the effects of pressure on such materials. We have found that changes of electronic structure induced by pressure are qualitatively different between Ni and Pd salts. Investigation of the two Pd salts suggests that there are sensible differences in their band structures at ambient pressure, while the pressure effects on each Pd salt are almost the same.