Electronic Band Structures of ATaO3(A = Li, Na, and K) from First-Principles Many-Body Perturbation Theory

2011 ◽  
Vol 115 (32) ◽  
pp. 16180-16186 ◽  
Author(s):  
Huihui Wang ◽  
Feng Wu ◽  
Hong Jiang
Keyword(s):  
Perturbation Theory ◽  
First Principles ◽  
Many Body ◽  
Band Structures ◽  
Electronic Band ◽  
Many Body Perturbation Theory ◽  
Electronic Band Structures

Molecular Vibrations in the Exciton Theory for Molecular Aggregates. II. Dimeric Systems

1961 ◽  
Vol 14 (3) ◽  
pp. 344 ◽  
Author(s):  
EG McRae
Keyword(s):  
Absorption Spectrum ◽  
Perturbation Theory ◽  
Fluorescence Spectra ◽  
Numerical Calculations ◽  
Molecular Vibrations ◽  
Molecular Aggregates ◽  
Absorption And Fluorescence Spectra ◽  
Band Structures ◽  
Electronic Band ◽  
Electronic Band Structures

The theory of Part I of this series (McRae 1961) is developed in detail for dimeric systems. The simplest possible theory of the exciton states for a system of two non-rigid molecules is obtained through the use of perturbation theory. The theory makes possible the prediction of electronic band structures in absorption and fluorescence spectra as functions of the theoretical Davydov splitting for two rigid molecules. Numerical calculations are made for a dimer of a typical dye, and the results are compared with the observed absorption spectrum of the 1,1'-diethyl-2,2'-pyridocyanine iodide dimer.

First Principles Study of Elastic Properties, Mechanical Properties and Electronic Band Structures of LiGaO2 Phases

2021 ◽  
Vol 223 (1) ◽  
pp. 68-80
Author(s):  
Thanit Saisopa ◽  
Chakrit Nualchimplee ◽  
Yuttakarn Rattanachai ◽  
Kompichit Seehamart ◽  
Isara Kotutha ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Elastic Properties ◽  
First Principles ◽  
Band Structures ◽  
Electronic Band ◽  
First Principles Study ◽  
Electronic Band Structures

Electronic band structures of Ge1−xSnx semiconductors: A first-principles density functional theory study

2013 ◽  
Vol 113 (6) ◽  
pp. 063517 ◽  
Author(s):  
Ming-Hsien Lee ◽  
Po-Liang Liu ◽  
Yung-An Hong ◽  
Yen-Ting Chou ◽  
Jia-Yang Hong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Band Structures ◽  
Electronic Band ◽  
Functional Theory ◽  
Electronic Band Structures

scholarly journals Electron–phonon scattering and excitonic effects in T-carbon

RSC Advances ◽  
2020 ◽  
Vol 10 (41) ◽  
pp. 24515-24520 ◽  
Author(s):  
Xiangtian Bu ◽  
Shudong Wang
Keyword(s):  
Optical Properties ◽  
Perturbation Theory ◽  
First Principles ◽  
Phonon Scattering ◽  
First Principles Calculations ◽  
Many Body ◽  
Many Body Perturbation Theory ◽  
Excitonic Effects ◽  
Electron Phonon Scattering

Through first-principles calculations combining many-body perturbation theory, we investigate electron–phonon scattering and optical properties including the excitonic effects of T-carbon.

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