First Principles Calculation of Band Structure and Physical Properties of Ferroelectric (NH4)2BeF4 Crystal

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.

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

Applied Physics Letters ◽

10.1063/1.3607293 ◽

2011 ◽

Vol 99 (1) ◽

pp. 012103 ◽

Cited By ~ 23

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

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First-principles calculation of the AlAs/GaAs interface band structure using a self-energy–corrected local density approximation

EPL (Europhysics Letters) ◽

10.1209/0295-5075/94/27001 ◽

2011 ◽

Vol 94 (2) ◽

pp. 27001 ◽

Cited By ~ 23

Author(s):

M. Ribeiro ◽

L. R. C. Fonseca ◽

L. G. Ferreira

Keyword(s):

Band Structure ◽

First Principles ◽

Local Density Approximation ◽

Local Density ◽

First Principles Calculation ◽

Density Approximation ◽

Self Energy

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First-Principles Calculation of Diamagnetic Band Structure

Physical Review Letters ◽

10.1103/physrevlett.45.276 ◽

1980 ◽

Vol 45 (4) ◽

pp. 276-279 ◽

Cited By ~ 46

Author(s):

H. J. Schellnhuber ◽

G. M. Obermair

Keyword(s):

Band Structure ◽

First Principles ◽

First Principles Calculation

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Physical properties and superconductivity of Heusler compound LiGa2Rh: A first-principles calculation

Solid State Communications ◽

10.1016/j.ssc.2020.113859 ◽

2020 ◽

Vol 311 ◽

pp. 113859

Author(s):

H.Y. Uzunok ◽

Ertuǧrul Karaca ◽

S. Baǧcı ◽

H.M. Tütüncü

Keyword(s):

Physical Properties ◽

First Principles ◽

First Principles Calculation ◽

Heusler Compound

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First-principles calculation of the band structure, electronic states, and optical properties of Cr-doped ZnS double-wall nanotubes

Computational Materials Science ◽

10.1016/j.commatsci.2015.01.011 ◽

2015 ◽

Vol 101 ◽

pp. 1-7 ◽

Cited By ~ 16

Author(s):

Yuhong Huang ◽

Zongquan Zhang ◽

Fei Ma ◽

Paul K. Chu ◽

Cuiping Dong ◽

...

Keyword(s):

Optical Properties ◽

Band Structure ◽

First Principles ◽

Electronic States ◽

First Principles Calculation ◽

Double Wall

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Diamagnetic Band Structure Comparison of Second-Order Perturbation with a First-Principles Calculation

physica status solidi (b) ◽

10.1002/pssb.2221060215 ◽

1981 ◽

Vol 106 (2) ◽

pp. 537-544 ◽

Cited By ~ 2

Author(s):

A. Rauh ◽

H. J. Schellnhuber

Keyword(s):

Band Structure ◽

First Principles ◽

Second Order ◽

Order Perturbation ◽

First Principles Calculation ◽

Structure Comparison

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

International Journal of Photoenergy ◽

10.1155/2015/592079 ◽

2015 ◽

Vol 2015 ◽

pp. 1-6 ◽

Cited By ~ 14

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.

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