Electronic Structure and Derived Linear and Nonlinear Optical Properties of Chalcopyrites

1999 ◽  
Vol 607 ◽  
Author(s):  
Walter R. L. Lambrecht ◽  
Sergey N. Rashkeev ◽  
Sukit Limpijumnong ◽  
Benjamin Segall
Keyword(s):  
Second Harmonic ◽  
Phase Matching ◽  
Orbital Method ◽  
Band Structures ◽  
Electronic Band ◽  
Critical Phase ◽  
Linear And Nonlinear ◽  
Interesting Compound ◽  
Indirect Band Gap ◽  
Electronic Band Structures

AbstractThe electronic band structures were calculated for a number of chalcopyrites in both the II-IV-V2 and I-III-VI2 families using the linear muffin-tin orbital method. From these band structures, the second harmonic generation coefficients were calculated using a recently developed methodology in which a separation is made of inter- and intraband contributions. We found that the high value of d36 in CdGeAs2 is in large part due to the fact, that in this material, unlike in the other chalcopyrites, almost no compensation occurs between inter- and intraband contributions, the former one being unusually small. For the case of ZnGeP2, a detailed investigation of the band structure, reveals that it has an indirect band gap rather than a pseudodirect one. The implications of this for the interpretation of the optical spectra are discussed. Finally, for the I-III-VI2 materials, we find that the Te based materials have far higher d36 than the selenides. Combined with their potential for non-critical phase matching, this makes AgGaTe2 an interesting compound.

DENSITY FUNCTIONAL CALCULATION OF THE ELECTRONIC STRUCTURES OF SOME A5B6C7-TYPE CRYSTALS

2009 ◽  
Vol 23 (01) ◽  
pp. 97-104 ◽  
Author(s):  
HARUN AKKUS
Keyword(s):  
Density Functional ◽  
Density Functional Calculation ◽  
Generalized Gradient ◽  
Band Structures ◽  
Electronic Band ◽  
Functional Theory ◽  
Pseudopotential Theory ◽  
The Density Functional Theory ◽  
Indirect Band Gap ◽  
Electronic Band Structures

The electronic band structures of some A 5 B 6 C 7-type ternary compounds, BiSeI , BiSI , BiSCl , BiSBr , BiSeBr and SbSeBr , are investigated using the density functional theory and pseudopotential theory under the generalized gradient approximation (GGA). The electronic band structures obtained show that these crystals, except for BiSeI , have an indirect band gap.

Electronic band structures of NdFe3(BO3)4 and NdGa3(BO3)4 crystals: ab initio calculations

2021 ◽  
Vol 575 (1) ◽  
pp. 11-17
Author(s):  
S. Krylova ◽  
I. Gudim ◽  
A. Aleksandrovsky ◽  
A. Vtyurin ◽  
A. Krylov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Band Structures ◽  
Electronic Band ◽  
Electronic Band Structures

scholarly journals Angular non-critical phase-matching second-harmonic-generation characteristics of RECOB (RE = Tm, Y, Gd, Sm, Nd and La) crystals

2017 ◽  
Vol 25 (10) ◽  
pp. 11867 ◽  
Author(s):  
Yanqing Liu ◽  
Zhengping Wang ◽  
Fapeng Yu ◽  
Hongwei Qi ◽  
Xiuqin Yang ◽  
...  
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Second Harmonic ◽  
Phase Matching ◽  
Critical Phase

scholarly journals Phase-selective active sites on ordered/disordered titanium dioxide enable exceptional photocatalytic ammonia synthesis

2021 ◽  
Author(s):  
Jinsun Lee ◽  
Xinghui Liu ◽  
Ashwani Kumar ◽  
Yosep Hwang ◽  
Eunji Lee ◽  
...  
Keyword(s):  
Titanium Dioxide ◽  
Active Sites ◽  
Rational Design ◽  
Ammonia Synthesis ◽  
Reduction Reaction ◽  
Band Structures ◽  
Electronic Band ◽  
Defect Sites ◽  
Electronic Band Structures ◽  
Reaction Routes

This work highlights the importance of a rational design for more energetically suitable nitrogen reduction reaction routes and mechanisms by regulating the electronic band structures with phase-selective defect sites.

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.

scholarly journals CdXO3 (X = C, Si, Ge, Sn, Pb) electronic band structures

2009 ◽  
Vol 480 (4-6) ◽  
pp. 273-277 ◽  
Author(s):  
C.A. Barboza ◽  
J.M. Henriques ◽  
E.L. Albuquerque ◽  
E.W.S. Caetano ◽  
V.N. Freire ◽  
...  
Keyword(s):  
Band Structures ◽  
Electronic Band ◽  
Electronic Band Structures

scholarly journals Online search tool for graphical patterns in electronic band structures

2018 ◽  
Vol 4 (1) ◽  
Author(s):  
Stanislav S. Borysov ◽  
Bart Olsthoorn ◽  
M. Berk Gedik ◽  
R. Matthias Geilhufe ◽  
Alexander V. Balatsky
Keyword(s):  
Online Search ◽  
Band Structures ◽  
Electronic Band ◽  
Search Tool ◽  
Electronic Band Structures
Sign in / Sign up

Export Citation Format

Share Document