“布丁模”型能带是τ型有机导体中大热电势的来源
"Pudding Mold"-type Band as an Origin of Large Thermopower in tau-type Organic Conductors
摘要：
本文从“布丁模”型能带结构的观点出发，研究了准二维$τ$型有机导体$τ-(EDO-S,S-DMEDT-TTF)_2(AuBr_2)_{1+y}$（$y \le 0.875$）中大热电势的起源.利用\textit{ab initio}能带计算软件包计算了电子能带结构，得到了适合于\textit{ab initio}能带结构的紧束缚模型.使用该模型和玻尔兹曼方程的方法，我们计算的塞贝克系数的温度依赖性。我们认为这种特殊的能带结构是大的Seebeck系数和在一定温度下出现极大值的原因。
英文摘要：
We study the origin of the large thermopower in quasi-two-dimensional a $τ$-type organic conductor, $τ-(EDO-S,S-DMEDT-TTF)_2(AuBr_2)_{1+y}$ ($y \le 0.875$), from the view point of a "pudding mold"-type band structure. We calculate the electronic band structure using an \textit{ab initio} band calculation package, and obtain a tight binding model fit to the \textit{ab initio} band structure. Using the model and the Boltzmann's equation approach, we calculate the temperature dependence of the Seebeck coefficient. We conclude that the peculiar band structure is the origin of the large Seebeck coefficient and the appearance of the maximum value at a certain temperature.
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