Highly parallelizable electronic transport calculations in periodic rhodium and copper nanostructures

被引：0

作者：

Feldman, Baruch ^{[1
]}

Zhu, Shifeng ^{[2
]}

Dunham, Scott ^{[1
,2
]}

机构：

[1] Univ Washington, Dept Elect & Comp Engn, Seattle, WA 98195 USA

[2] Univ Washington, Dept Phys, Seattle, WA 98195 USA

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2024年 / 36卷 / 15期

关键词：

conductance; electronic transport; first principles calculations; density functional theory; copper; rhodium; nanotechnology; TOTAL-ENERGY CALCULATIONS; EFFICIENCY; ALGORITHM; METALS;

D O I：

10.1088/1361-648X/ad199f

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We extend the highly-parallelizable open-source electronic transport code TRANSEC (Feldman et al 2014 Phys. Rev. B 90 035445; https://gitlab.com/computational-physics2/transec/) to perform real-space atomic-scale electronic transport calculations with periodic boundary conditions in the lateral dimensions. We demonstrate the use of TRANSEC in periodic Cu and Rh bulk structures and in large periodic Rh point contacts, in preparation to perform calculations of reflection probability across Rh grain boundaries.

引用

页数：12

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