About: Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X = S, Se): DFT study     Goto   Sponge   NotDistinct   Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

AttributesValues
rdf:type
rdfs:seeAlso
Description
  • A density functional theory (DFT) based on full potential linear augmented plane wave (FPLAPW) was used for calculating the electronic structure, charge density and optical properties of CdGa2X4 (X = S, Se) compounds. Local density approximation (LDA), generalized gradient approximation (GGA), Engle Vasko generalized gradient approximation (EVGGA) and recently modified Becke Johnson (mBJ) were applied to calculate the band structure, total and partial density of states. The investigation of band structures and density of states of CdGa2X4 (X = S, Se) elucidate that mBJ potential show close agreement to the experimental results. The mBJ potential was selected for further explanation of optical properties of CdGa2X4 (X = S, Se). The study of electronic charge density contours shows that change in the bond lengths and bond nature affect the band gap of the compounds. The two non-zero dielectric tensor components and its derivatives show considerable anisotropy between the perpendicular and parallel components. The present work provide accurate information about the combination (hybridization) of orbital, formation of bands and dispersion of non-zero tensor components of CdGa X-2(4) (X = S, Se).
  • A density functional theory (DFT) based on full potential linear augmented plane wave (FPLAPW) was used for calculating the electronic structure, charge density and optical properties of CdGa2X4 (X = S, Se) compounds. Local density approximation (LDA), generalized gradient approximation (GGA), Engle Vasko generalized gradient approximation (EVGGA) and recently modified Becke Johnson (mBJ) were applied to calculate the band structure, total and partial density of states. The investigation of band structures and density of states of CdGa2X4 (X = S, Se) elucidate that mBJ potential show close agreement to the experimental results. The mBJ potential was selected for further explanation of optical properties of CdGa2X4 (X = S, Se). The study of electronic charge density contours shows that change in the bond lengths and bond nature affect the band gap of the compounds. The two non-zero dielectric tensor components and its derivatives show considerable anisotropy between the perpendicular and parallel components. The present work provide accurate information about the combination (hybridization) of orbital, formation of bands and dispersion of non-zero tensor components of CdGa X-2(4) (X = S, Se). (en)
Title
  • Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X = S, Se): DFT study
  • Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X = S, Se): DFT study (en)
skos:prefLabel
  • Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X = S, Se): DFT study
  • Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X = S, Se): DFT study (en)
skos:notation
  • RIV/60076658:12520/13:43885176!RIV14-MSM-12520___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(ED2.1.00/01.0024), S
http://linked.open...iv/cisloPeriodika
  • 11
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
  • Reshak, Ali Hussain
  • Khan, Saleem Ayaz
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 68380
http://linked.open...ai/riv/idVysledku
  • RIV/60076658:12520/13:43885176
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • Optical properties; Electronic structure; Semiconductors (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV
  • [150157A79439]
http://linked.open...i/riv/nazevZdroje
  • MATERIALS RESEARCH BULLETIN
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 48
http://linked.open...iv/tvurceVysledku
  • Reshak, Ali Hussain
  • Khan, Saleem Ayaz
http://linked.open...ain/vavai/riv/wos
  • 000326901400021
issn
  • 0025-5408
number of pages
http://bibframe.org/vocab/doi
  • 10.1016/j.materresbull.2013.07.056
http://localhost/t...ganizacniJednotka
  • 12520
Faceted Search & Find service v1.16.118 as of Jun 21 2024


Alternative Linked Data Documents: ODE     Content Formats:   [cxml] [csv]     RDF   [text] [turtle] [ld+json] [rdf+json] [rdf+xml]     ODATA   [atom+xml] [odata+json]     Microdata   [microdata+json] [html]    About   
This material is Open Knowledge   W3C Semantic Web Technology [RDF Data] Valid XHTML + RDFa
OpenLink Virtuoso version 07.20.3240 as of Jun 21 2024, on Linux (x86_64-pc-linux-gnu), Single-Server Edition (126 GB total memory, 58 GB memory in use)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2024 OpenLink Software