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 (similar to 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.
机构:
Univ Fed Rio de Janeiro, Inst Fis, BR-21941972 Rio De Janeiro, Brazil
Univ Fed Rio Grande do Sul, Inst Fis, BR-91501970 Porto Alegre, RS, BrazilUniv Fed Rio de Janeiro, Inst Fis, BR-21941972 Rio De Janeiro, Brazil
Souza, S. R.
Tsang, M. B.
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Michigan State Univ, Natl Superconducting Cyclotron Lab, E Lansing, MI 48824 USA
Michigan State Univ, Joint Inst Nucl Astrophys, E Lansing, MI 48824 USAUniv Fed Rio de Janeiro, Inst Fis, BR-21941972 Rio De Janeiro, Brazil
机构:
Harvard Univ, John A Paulson Sch Engn & Appl Sci, Cambridge, MA 02138 USA
MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA
MIT, Res Lab Elect, Cambridge, MA 02139 USAHarvard Univ, John A Paulson Sch Engn & Appl Sci, Cambridge, MA 02138 USA
Varnavides, Georgios
Wang, Yaxian
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Harvard Univ, John A Paulson Sch Engn & Appl Sci, Cambridge, MA 02138 USAHarvard Univ, John A Paulson Sch Engn & Appl Sci, Cambridge, MA 02138 USA
Wang, Yaxian
Moll, Philip J. W.
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Ecole Polytech Fed Lausanne EPFL, Lab Quantum Mat QMAT, Inst Mat IMX, CH-1015 Lausanne, SwitzerlandHarvard Univ, John A Paulson Sch Engn & Appl Sci, Cambridge, MA 02138 USA
Moll, Philip J. W.
Anikeeva, Polina
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MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA
MIT, Res Lab Elect, Cambridge, MA 02139 USAHarvard Univ, John A Paulson Sch Engn & Appl Sci, Cambridge, MA 02138 USA