Journal Article FZJ-2015-07445

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png
First-principles calculation method for electron transport based on the grid Lippmann-Schwinger equation

 ;  ;  ;  ;

2015
APS College Park, Md.

Physical review / E 92(3), 033301 () [10.1103/PhysRevE.92.033301]

This record in other databases:      

Please use a persistent id in citations:   doi:

Abstract: We develop a first-principles electron-transport simulator based on the Lippmann-Schwinger (LS) equation within the framework of the real-space finite-difference scheme. In our fully real-space-based LS (grid LS) method, the ratio expression technique for the scattering wave functions and the Green's function elements of the reference system is employed to avoid numerical collapse. Furthermore, we present analytical expressions and/or prominent calculation procedures for the retarded Green's function, which are utilized in the grid LS approach. In order to demonstrate the performance of the grid LS method, we simulate the electron-transport properties of the semiconductor-oxide interfaces sandwiched between semi-infinite jellium electrodes. The results confirm that the leakage current through the (001)Si−SiO2 model becomes much larger when the dangling-bond state is induced by a defect in the oxygen layer, while that through the (001)Ge−GeO2 model is insensitive to the dangling bond state.

Classification:

Contributing Institute(s):
  1. Quanten-Theorie der Materialien (IAS-1)
  2. Quanten-Theorie der Materialien (PGI-1)
  3. JARA-FIT (JARA-FIT)
Research Program(s):
  1. 142 - Controlling Spin-Based Phenomena (POF3-142) (POF3-142)
  2. 143 - Controlling Configuration-Based Phenomena (POF3-143) (POF3-143)

Appears in the scientific report 2015
Database coverage:
Medline ; American Physical Society Transfer of Copyright Agreement ; OpenAccess ; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; NationallizenzNationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection
Click to display QR Code for this record

The record appears in these collections:
Document types > Articles > Journal Article
JARA > JARA > JARA-JARA\-FIT
Institute Collections > IAS > IAS-1
Institute Collections > PGI > PGI-1
Workflow collections > Public records
Publications database
Open Access

 Record created 2015-12-10, last modified 2023-02-17