scholarly journals Pressure-Induced Band Structure Evolution of Halide Perovskites: A First-Principles Atomic and Electronic Structure Study

2018 ◽  
Vol 123 (1) ◽  
pp. 739-745 ◽  
Author(s):  
Yang Huang ◽  
Lingrui Wang ◽  
Zhuang Ma ◽  
Fei Wang
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
First Principles ◽  
Structure Study ◽  
Structure Evolution ◽  
Halide Perovskites ◽  
Atomic And Electronic Structure

A STUDY ON STRAIN AFFECTING ELECTRONIC STRUCTURE OF WURTZITE ZnO BY FIRST PRINCIPLES

2009 ◽  
Vol 23 (19) ◽  
pp. 2339-2352 ◽  
Author(s):  
LI BIN SHI ◽  
SHUANG CHENG ◽  
RONG BING LI ◽  
LI KANG ◽  
JIAN WEI JIN ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Band Structure ◽  
Valence Band ◽  
Density Of States ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Electron Density Difference ◽  
Different Strains

Density of states and band structure of wurtzite ZnO are calculated by the CASTEP program based on density functional theory and plane-wave pseudopotential method. The calculations are carried out in axial and unaxial strains, respectively. The results of density of states in different strains show that the bottom of the conduction band is always dominated by Zn 4s, and the top of valence band is always dominated by O 2p. The variation of the band gap calculated from band structure is also discussed. In addition, p-d repulsion is used in investigating the variation of the top of the valence band in different strains and the results can be verified by electron density difference.

Specific Peculiarities of the Electronic Structure of SrPb3Br8 As Evidenced from First-Principles DFT Band-Structure Calculations

2019 ◽  
Vol 48 (5) ◽  
pp. 3059-3068 ◽  
Author(s):  
O. Y. Khyzhun ◽  
V. L. Bekenev ◽  
N. M. Denysyuk ◽  
L. I. Isaenko ◽  
A. P. Yelisseyev ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
First Principles ◽  
Band Structure Calculations ◽  
Structure Calculations

First-principles electronic structure study of Sc-II

2006 ◽  
Vol 74 (10) ◽  
Author(s):  
A. Ormeci ◽  
K. Koepernik ◽  
H. Rosner
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Structure Study
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