4.6 Article

Lattice electrical resistivity of magnetic bcc iron from first-principles calculations

期刊

PHYSICAL REVIEW B
卷 85, 期 2, 页码 -

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AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.024102

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资金

  1. EPSRC
  2. NERC [NE/H02462X/1]
  3. EPSRC [EP/C546385/1] Funding Source: UKRI
  4. NERC [NE/H02462X/1] Funding Source: UKRI
  5. Engineering and Physical Sciences Research Council [EP/C546385/1] Funding Source: researchfish
  6. Natural Environment Research Council [NE/H02462X/1] Funding Source: researchfish

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We have calculated the lattice contribution to the electrical resistivity of body-centered-cubic iron at ambient pressure and two temperatures, 300 K and 500 K, using density functional theory and the Kubo-Greenwood formula. We performed extensive size and k-point sampling tests by including up to 1024-atom cells and up to 10 k points. The calculated resistivities fall within the range of the experimental estimates at 500 K, and overestimate it by only similar to 5% at 300 K.

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