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  • Full-potential linearized augmented plane waves (FPLAPW) calculations have been used to determine the equilibrium properties and elastic constants of the chalcopyrite phase of AgGaSe2. The topological analysis of the electron density shows a clear polar bonding, with the integrated basin charges revealing a clear dominance of the covalent over the ionic character. The bonding analysis also provides a partition of the bulk modulus and compressibility into atomic contributions. Se is seen to dominate the global behavior (B=51.2 GPa), with a local bulk modulus intermediate between the values of the other two atoms: 44.8 (Ga), 51.1 (Se), and 56.6 GPa (Ag).
  • Full-potential linearized augmented plane waves (FPLAPW) calculations have been used to determine the equilibrium properties and elastic constants of the chalcopyrite phase of AgGaSe2. The topological analysis of the electron density shows a clear polar bonding, with the integrated basin charges revealing a clear dominance of the covalent over the ionic character. The bonding analysis also provides a partition of the bulk modulus and compressibility into atomic contributions. Se is seen to dominate the global behavior (B=51.2 GPa), with a local bulk modulus intermediate between the values of the other two atoms: 44.8 (Ga), 51.1 (Se), and 56.6 GPa (Ag). (en)
Title
  • Elastic properties and bonding of the AgGaSe2 chalcopyrite
  • Elastic properties and bonding of the AgGaSe2 chalcopyrite (en)
skos:prefLabel
  • Elastic properties and bonding of the AgGaSe2 chalcopyrite
  • Elastic properties and bonding of the AgGaSe2 chalcopyrite (en)
skos:notation
  • RIV/60076658:12640/10:00012446!RIV11-MSM-12640___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • I
http://linked.open...iv/cisloPeriodika
  • 17
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
  • Reshak, Ali Hussain
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 256610
http://linked.open...ai/riv/idVysledku
  • RIV/60076658:12640/10:00012446
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • FPLAPW calculations; Elastic properties; Quantum theory of atoms in molecules; Chemical bonding in semiconductors (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • NL - Nizozemsko
http://linked.open...ontrolniKodProRIV
  • [D74AAB84D065]
http://linked.open...i/riv/nazevZdroje
  • Physica B - Condensed Matter
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 405
http://linked.open...iv/tvurceVysledku
  • Reshak, Ali Hussain
  • Khenata, R.
  • Amrani, B.
  • Ouahrani, Tarik
  • Mebrouki, M.
  • Faraoun, HI.
  • Luana, Victor
  • Otero-de-la-Roza, Alberto
http://linked.open...ain/vavai/riv/wos
  • 000280897500029
issn
  • 0921-4526
number of pages
http://localhost/t...ganizacniJednotka
  • 12640
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