An empirical law on the finite-size effects in electronic transport calculations of tungsten
An empirical law on the finite-size effects in electronic transport calculations of tungsten
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钨电子输运计算中有限尺寸效应的经验定律
DOI：
10.1063/1.5123548
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发表时间：
2019-09
期刊：
影响因子：
1.6
通讯作者：
Pan B C
中科院分区：
文献类型：
--
作者：
He Zhihai;Ye X B;Ding W Y;He H Y;Shi Q W;Pan B C
当理论计算中所用的超原胞尺寸明显小于金属中电子的平均自由程时，电导率和电子热导率的计算值表现出明显的有限尺寸效应，这种尺寸依赖的数值不能与实验值直接比较。本文提出了一个统一描述无限尺寸晶体和有限尺寸超原胞在钨（W）计算中的电导率（包括电导率和电子热导率）关系的经验定律。计算表明，利用这一经验定律可以很方便地求出W金属的电导率和电子热导率。此外，我们还提供了一个简单的幂律（Δ T−1.35）来描述不同温度下的有限尺寸效应。此外，电子的平均自由程，这密切相关的有限尺寸效应中表现出的电子输运计算在不同温度下的W，被揭示。当理论计算中所用的超晶胞尺寸明显小于金属中电子的平均自由程时，电导率和电子热导率的计算值显示出明显的有限尺寸效应，这种尺寸效应不能直接与实验值进行比较。本文提出了一个统一描述无限尺寸晶体和有限尺寸超原胞在钨（W）计算中的电导率（包括电导率和电子热导率）关系的经验定律。计算表明，利用这一经验定律可以很方便地求出W金属的电导率和电子热导率。此外，我们还提供了一个简单的幂律（Δ T−1.35）来描述不同温度下的有限尺寸效应。此外，电子的平均自由程，这密切相关的有限尺寸效应的双折射。
When the size of a supercell employed in theoretical calculations is smaller obviously than the mean free path of electrons in metals, the computed values of the electrical conductivity and the electronic thermal conductivity show a striking finite-size effect, and such a size-dependent value cannot be used for direct comparison with that from experiments. We hereby propose an empirical law to unified describe the relation between the conductivity (including the electrical conductivity and the electronic thermal conductivity) of infinite-size crystal and that of finite-size supercell in calculations for tungsten (W). Our calculations demonstrate that it is very convenient to achieve the electrical conductivity and the electronic thermal conductivity of W metal by using this empirical law. In addition, we provide a simple power law (∼T−1.35) to describe the finite-size effects at different temperatures. Furthermore, the mean free path of electrons, which tightly correlates to the finite-size effects exhibited in the electronic transport calculations of W at different temperatures, are revealed. The proposed empirical law in this work is robust and may be valid for other metals.When the size of a supercell employed in theoretical calculations is smaller obviously than the mean free path of electrons in metals, the computed values of the electrical conductivity and the electronic thermal conductivity show a striking finite-size effect, and such a size-dependent value cannot be used for direct comparison with that from experiments. We hereby propose an empirical law to unified describe the relation between the conductivity (including the electrical conductivity and the electronic thermal conductivity) of infinite-size crystal and that of finite-size supercell in calculations for tungsten (W). Our calculations demonstrate that it is very convenient to achieve the electrical conductivity and the electronic thermal conductivity of W metal by using this empirical law. In addition, we provide a simple power law (∼T−1.35) to describe the finite-size effects at different temperatures. Furthermore, the mean free path of electrons, which tightly correlates to the finite-size effects exhibi...
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