First-principles study of electronic structure in α-(BEDT-TTF)2I3 at ambient pressure and with uniaxial strain
First-principles study of electronic structure in α-(BEDT-TTF)2I3 at ambient pressure and with uniaxial strain
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DOI：
10.1143/jpsj.75.034704
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发表时间：
2006-03-01
影响因子：
1.7
通讯作者：
Miyazaki, T
中科院分区：
文献类型：
--
作者：
Kino, H;Miyazaki, T
在密度泛函理论框架下，我们计算了a(BEDT-TTf)(2)I-3在室温、常压、a轴和b轴单轴应变下的电子结构。我们证实了化学势附近各向异性狄拉克锥色散的存在。我们还提取了正交紧束缚参数来分析物理性质。对化学势附近电子结构的研究表明，单轴应变对a轴和b轴的影响是不同的。载流子密度在低温下表现出T-2依赖性，这不仅可以定性地解释实验结果，而且可以定量地解释实验结果。
Within the framework of the density functional theory, we calculate the electronic structure of a(BEDT-TTF)(2)I-3 at 8 K and room temperature at ambient pressure and with uniaxial strain along the a- and b-axes. We confirm the existence of anisotropic Dirac cone dispersion near the chemical potential. We also extract the orthogonal tight-binding parameters to analyze physical properties. An investigation of the electronic Structure near the chemical potential clarifies that effects of uniaxial strain along the a-axis is different from that along the b-axis. The carrier densities show T-2 dependence at low temperatures, which may explain the experimental findings not only qualitatively but also quantitatively.