First-Principles Calculation of Diamagnetic Band Structure

1980 ◽  
Vol 45 (4) ◽  
pp. 276-279 ◽  
Author(s):  
H. J. Schellnhuber ◽  
G. M. Obermair
Keyword(s):  
Band Structure ◽  
First Principles ◽  
First Principles Calculation

Band structure, phonon spectrum, and thermoelectric properties of β-BiAs and β-BiSb monolayers

2020 ◽  
Vol 8 (2) ◽  
pp. 581-590 ◽  
Author(s):  
C. Y. Wu ◽  
L. Sun ◽  
J. C. Han ◽  
H. R. Gong
Keyword(s):  
Band Structure ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Phonon Spectrum ◽  
Transport Theory ◽  
First Principles Calculation ◽  
Boltzmann Transport ◽  
Band Structures ◽  
Boltzmann Transport Theory ◽  
Phonon Spectra

First-principles calculation and Boltzmann transport theory have been combined to comparatively investigate the band structures, phonon spectra, and thermoelectric properties of both β-BiSb and β-BiAs monolayers.

scholarly journals Gapless band structure of PbPdO2: A combined first principles calculation and experimental study

2011 ◽  
Vol 99 (1) ◽  
pp. 012103 ◽  
Author(s):  
S. W. Chen ◽  
S. C. Huang ◽  
G. Y. Guo ◽  
J. M. Lee ◽  
S. Chiang ◽  
...  
Keyword(s):  
Experimental Study ◽  
Band Structure ◽  
First Principles ◽  
First Principles Calculation

scholarly journals Influence of Secondary Phases in Kesterite-Cu2ZnSnS4Absorber Material Based on the First Principles Calculation

2015 ◽  
Vol 2015 ◽  
pp. 1-6 ◽  
Author(s):  
Wujisiguleng Bao ◽  
Masaya Ichimura
Keyword(s):  
Band Structure ◽  
Band Gap ◽  
First Principles ◽  
Structure Calculation ◽  
First Principles Calculation ◽  
Band Structure Calculation ◽  
Type I ◽  
Secondary Phases ◽  
Recombination Site ◽  
Absorber Material

The influence of secondary phases of ZnS and Cu2SnS3(CTS) in Cu2ZnSnS4(CZTS) absorber material has been studied by calculating the band offsets at the CTS/CZTS/ZnS multilayer heterojunction interfaces on the basis of the first principles band structure calculation. The ZnS/CZTS heterointerface is of type I and since ZnS has a larger band gap than that of CZTS, the ZnS phase in CZTS is predicted to be resistive barriers for carriers. The CTS/CZTS heterointerface is of type I; that is, the band gap of CTS is located within the band gap of CZTS. Therefore, the CTS phase will act as a recombination site in CZTS.

scholarly journals Strain sensitivity of band structure and electron mobility in perovskite BaSnO3: first-principles calculation

RSC Advances ◽  
2019 ◽  
Vol 9 (25) ◽  
pp. 14072-14077 ◽  
Author(s):  
Yaqin Wang ◽  
Runqing Sui ◽  
Mei Bi ◽  
Wu Tang ◽  
Sude Ma
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Band Structure ◽  
Electron Mobility ◽  
First Principles ◽  
Structure Calculation ◽  
First Principles Calculation ◽  
Strain Sensitivity ◽  
Biaxial Strain ◽  
Electron Effective Mass

A first-principles electronic structure calculation is utilized to contrastively investigate the crystal structure, band structure, electron effective mass and mobility of perovskite BaSnO3 under hydrostatic and biaxial strain.

Electronic band structure of Nb doped SrTiO3 from first principles calculation

2003 ◽  
Vol 317 (5-6) ◽  
pp. 501-506 ◽  
Author(s):  
X.G. Guo ◽  
X.S. Chen ◽  
Y.L. Sun ◽  
L.Z. Sun ◽  
X.H. Zhou ◽  
...  
Keyword(s):  
Band Structure ◽  
First Principles ◽  
Electronic Band Structure ◽  
First Principles Calculation ◽  
Electronic Band
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