The Work Done by an External Field
Mingliang Zhang, D. A. Drabold
TL;DR
This paper analyzes the conditions under which the simplified Kubo-Greenwood formula accurately computes electrical conductivity, emphasizing its applicability to high-frequency AC conductivity with small carrier density gradients.
Contribution
It clarifies the specific conditions for the valid use of the simplified KGF in ab initio calculations of electrical conductivity.
Findings
Simplified KGF is suitable for high-frequency AC conductivity.
Applicability requires small carrier density gradients.
Conditions for the formula's validity are discussed.
Abstract
From the change in kinetic energy induced by an external field, we discuss the applicable conditions for the Mott-Davis and Moseley-Lukes form of the Kubo-Greenwood formula (KGF) for the electrical conductivity which has been implemented in \textit{ab initio} codes. We show that the simplified KGF is suitable only for computing the AC conductivity at sufficiently high frequency and when the gradient of the carrier density is small.
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Taxonomy
TopicsAdvanced Physical and Chemical Molecular Interactions · Advanced Materials and Semiconductor Technologies · Chemical and Physical Properties of Materials