An empirical law on the finite-size effects in electronic transport calculations of tungsten

被引:8
|
作者
He, Zhihai [1 ]
Ye, X. B. [1 ,2 ]
Ding, W. Y. [3 ]
He, H. Y. [1 ]
Shi, Q. W. [2 ]
Pan, B. C. [1 ,2 ]
机构
[1] Univ Sci & Technol China, Dept Phys, Key Lab Strongly Coupled Quantum Matter Phys, Hefei 230026, Anhui, Peoples R China
[2] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China
[3] Chinese Acad Sci, Inst Nucl Energy Safety Technol, Key Lab Neutron & Radiat Safety, Hefei 230031, Anhui, Peoples R China
基金
中国国家自然科学基金;
关键词
THERMAL-CONDUCTIVITY; ELECTRICAL-RESISTIVITY;
D O I
10.1063/1.5123548
中图分类号
TB3 [工程材料学];
学科分类号
0805 ; 080502 ;
摘要
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.
引用
收藏
页数:6
相关论文
共 50 条
  • [1] Finite-size effects in periodic coupled cluster calculations
    Xing, Xin
    Lin, Lin
    JOURNAL OF COMPUTATIONAL PHYSICS, 2024, 500
  • [2] CALCULATIONS OF FINITE-SIZE EFFECTS IN BARIUM-TITANATE
    BELL, AJ
    FERROELECTRICS LETTERS SECTION, 1993, 15 (5-6) : 133 - 140
  • [3] Finite-size correction in many-body electronic structure calculations
    Kwee, Hendra
    Zhang, Shiwei
    Krakauer, Henry
    PHYSICAL REVIEW LETTERS, 2008, 100 (12)
  • [4] Particle transport and finite-size effects in Lorentz channels with finite horizons
    Cirillo, Emilio N. M.
    Colangeli, Matteo
    Kroger, Martin
    Rondoni, Lamberto
    PHYSICA D-NONLINEAR PHENOMENA, 2025, 472
  • [5] Transient and finite-size effects in transport properties of a quantum wire
    Salvay, Mariano
    Iucci, Anibal
    Naon, Carlos
    PHYSICAL REVIEW B, 2011, 84 (07):
  • [6] Finite-size effects in fine particles: magnetic and transport properties
    Batlle, X
    Labarta, A
    JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2002, 35 (06) : R15 - R42
  • [7] Finite-size correction in many-body electronic structure calculations of magnetic systems
    Ma, Fengjie
    Zhang, Shiwei
    Krakauer, Henry
    PHYSICAL REVIEW B, 2011, 84 (15):
  • [8] Finite-size effects on QGP
    Brink, DM
    Lo Monaco, L
    JOURNAL OF PHYSICS G-NUCLEAR AND PARTICLE PHYSICS, 1998, 24 (04) : 867 - 882
  • [9] Finite-size effects in microrheology
    Santamaria-Holek, I.
    Rubi, J. M.
    JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (06):
  • [10] FINITE-SIZE EFFECTS IN A SANDPILE
    LIU, CH
    JAEGER, HM
    NAGEL, SR
    PHYSICAL REVIEW A, 1991, 43 (12): : 7091 - 7092