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

共 50 条

[41] Electronic transport calculations in the ONETEP code: Implementation and applications
Bell, Robert A.
Dubois, Simon M. -M.
Payne, Michael C.
Mostofi, Arash A.
COMPUTER PHYSICS COMMUNICATIONS, 2015, 193 : 78 - 88
[42] Strong coupling regime in coherent electron transport in periodic quantum nanostructures
Petrosyan, L. S.
Shahbazyan, T. V.
PHYSICAL REVIEW B, 2016, 93 (03):
[43] Semiclassical electronic transport calculations in multilayered granular alloys
Milano, J.
Llois, A. M.
JOURNAL OF APPLIED PHYSICS, 2007, 102 (01)
[44] Electronic Transport of Graphene Subjected to Periodic Structure Modulation
Yagi, Ryuta
Endo, Akira
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2015, 84 (12)
[45] Electromagnetic energy transport below the diffraction limit in periodic metal nanostructures
Maier, SA
Kik, PG
Brongersma, ML
Atwater, HA
CONTROLLING AND USING LIGHT IN NANOMETRIC DOMAINS, 2001, 4456 : 22 - 30
[46] Periodic trends in the structural, electronic, and transport properties of electrenes
Diznab, Mohammad Rafiee
Johnson, Erin R.
Maassen, Jesse
NANOSCALE, 2023, 15 (28) : 12038 - 12047
[47] Physics of electronic transport in single atoms, molecules and related nanostructures
Friend, R
Reed, M
NANOTECHNOLOGY, 2004, 15 (07)
[48] Electronic transport in nanostructures consisting of magnetic-electric barriers
Lu, MW
Zhang, LD
Yan, XH
CHINESE PHYSICS LETTERS, 2003, 20 (01): : 124 - 126
[49] Electronic transport in copper-graphene composites
Subedi, Kashi N.
Nepal, Kishor
Ugwumadu, Chinonso
Kappagantula, Keerti
Drabold, D. A.
APPLIED PHYSICS LETTERS, 2023, 122 (03)
[50] Electronic properties and quantum transport in Graphene-based nanostructures
S. M.-M. Dubois
Z. Zanolli
X. Declerck
J.-C. Charlier
The European Physical Journal B, 2009, 72 : 1 - 24

← 1 2 3 4 5 →