scholarly journals Correction “Density Functional Theory and Experimental Determination of Band Gaps and Lattice Parameters in Kesterite Cu2ZnSn(SxSe1–x)4”

2020 ◽  
pp. 612-612
Author(s):  
Chuan-Jia Tong ◽  
Holly J. Edwards ◽  
Theodore D. C. Hobson ◽  
Oliver S. Hutter ◽  
Ken Durose ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Experimental Determination ◽  
Density Functional ◽  
Lattice Parameters ◽  
Band Gaps ◽  
Functional Theory

scholarly journals Density Functional Theory and Experimental Determination of Band Gaps and Lattice Parameters in Kesterite Cu2ZnSn(SxSe1–x)4

2020 ◽  
Vol 11 (24) ◽  
pp. 10463-10468
Author(s):  
Chuan-Jia Tong ◽  
Holly J. Edwards ◽  
Theodore D. C. Hobson ◽  
Ken Durose ◽  
Vinod R. Dhanak ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Experimental Determination ◽  
Density Functional ◽  
Lattice Parameters ◽  
Band Gaps ◽  
Functional Theory

Theoretical determination of the structures of CaSiO3 perovskites

2006 ◽  
Vol 62 (6) ◽  
pp. 1025-1030 ◽  
Author(s):  
Razvan Caracas ◽  
Renata M. Wentzcovitch
Keyword(s):  
Crystal Structure ◽  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Determination ◽  
Functional Theory ◽  
Starting Point ◽  
Atomic Coordinates ◽  
The Ideal

Density functional theory is used to determine the possible crystal structure of the CaSiO3 perovskites and their evolution under pressure. The ideal cubic perovskite is considered as a starting point for studying several possible lower-symmetry distorted structures. The theoretical lattice parameters and the atomic coordinates for all the structures are determined, and the results are discussed with respect to experimental data.

scholarly journals Electronic Structure and Optical Properties of Co and Fe Doped ZnO

2016 ◽  
Vol 43 ◽  
pp. 23-28 ◽  
Author(s):  
Chun Ping Li ◽  
Ge Gao ◽  
Xin Chen
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Gaps ◽  
First Principle ◽  
Functional Theory ◽  
Doped Zno ◽  
Pseudo Potential ◽  
Co Doped

First-principle ultrasoft pseudo potential approach of the plane wave based on density functional theory (DFT) has been used for studying the electronic characterization and optical properties of ZnO and Fe, Co doped ZnO. The results show that the doping impurities change the lattice parameters a little, but bring more changes in the electronic structures. The band gaps are broadened by doping, and the Fermi level accesses to the conduction band which will lead the system to show the character of metallic properties. The dielectric function and absorption peaks are identified and the changes compared to pure ZnO are analyzed in detail.

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