基于线性响应理论的热电功率因子的N级计算
Hiroyuki Ishii1, Nobuhiko Kobayashi1, Kenji Hirose2
1Department of Applied Physics, Faculty of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573, Japan.
概括
我们开发了一种新的量子传输计算方法,以评估热电特性,如电导率和西贝克系数. 这种方法直接使用当前的相关性,为材料性能评估提供一个原子视角.
科学领域:
- 凝聚物质物理学 凝聚物质物理学
- 量子力学就是量子力学.
- 材料科学 材料科学 材料科学
背景情况:
- 热电材料对于能量收集和冷却至关重要.
- 准确计算热电传输系数对于材料设计至关重要.
- 传统的方法可能是计算密集型或范围有限的.
研究的目的:
- 引入一种新的N次序量子运输计算方法.
- 从当前的相关性直接评估热电传输系数.
- 为评估热电性能提供一个原子学方法.
主要方法:
- 开发了一种顺序N的量子运输计算方法.
- 利用线性响应理论将热量和电流相关联.
- 将该方法应用于具有静态混乱的2D方格格子模型.
主要成果:
- 成功计算了热电传输系数.
- 证实了新方法与传统方法之间的一致性.
- 在无序格子模型上证明了该方法的有效性.
结论:
- 拟议的N级方法提供了一种有效的方法来计算热电系数.
- 这种方法使量子力学能够在原子层面对热电性能进行评估.
- 它适用于分析微米级材料.
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