First principles study of structural and optical properties of alkaline earth halide SrF2 in its cubic phase

  • Gamar Alanbia Bilal Mansour
  • , Nahid Osman
  • , Karlo Ayuel
  • , Mohamed A. Siddig

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

Strontium fluoride (SrF2) is an important member of alkaline-earth fluorides for its intrinsic optical properties and superionic application at animated temperatures as well as thermoluminescent behavior. Using abinitio density functional theory (DFT) method and density functional perturbation theory (DFPT), the structural, phonon frequencies, optical properties and dielectric constants has been investigated. The calculations had been done using a first principle code Quantum espresso, implemented ultra-soft pseudo-potentials (US-PPs) and projector augmented wave (PAW) data sets with the local density approximation (LDA) and the generalized gradient approximation (GGA) for the exchange correlation. All pseudo-potentials showed results in a good agreement with other theoretical and experimental data.

Original languageEnglish
Title of host publicationProceedings - 2015 International Conference on Computing, Control, Networking, Electronics and Embedded Systems Engineering, ICCNEEE 2015
EditorsRashid A. Saeed, Rania A. Mokhtar
PublisherInstitute of Electrical and Electronics Engineers Inc.
Pages159-161
Number of pages3
ISBN (Electronic)9781467378697
DOIs
StatePublished - 12 Jan 2016
Externally publishedYes
Event1st International Conference on Computing, Control, Networking, Electronics and Embedded Systems Engineering, ICCNEEE 2015 - Khartoum, Sudan
Duration: 7 Sep 20159 Sep 2015

Publication series

NameProceedings - 2015 International Conference on Computing, Control, Networking, Electronics and Embedded Systems Engineering, ICCNEEE 2015

Conference

Conference1st International Conference on Computing, Control, Networking, Electronics and Embedded Systems Engineering, ICCNEEE 2015
Country/TerritorySudan
CityKhartoum
Period7/09/159/09/15

Keywords

  • dielectric constant
  • First principle calculation
  • Strontium Fluoride

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