About: First-Principles Calculations of Structural, Elastic, Electronic, and Optical Properties of Perovskite-type KMgH(3) Crystals: Novel Hydrogen Storage Material     Goto   Sponge   NotDistinct   Permalink

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  • We report a first-principles study of structural and phase stability in three different structures of perovskite-types KMgH(3) according to H position. While electronic and optical properties were measured only for stable perovskite-type KMgH(3), our calculated structural parameters are found in good agreement with experiment and other theoretical results. We also study the electronic charge density space distribution contours in the (200), (101), and (100) crystallographic planes, which gives better insight picture of chemical bonding between K-H, K-Mg-H, and Mg-H. Moreover, we have calculated the electronic band structure dispersion, total, and partial density of electron states to study the band gap origin and the contribution of s-band of H, s and p-band of Mg in the valence band, and d-band of K in the conduction band. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients, optical conductivities, and loss functions of stable KMgH(3) were calculated for photon energies up to 40 eV.
  • We report a first-principles study of structural and phase stability in three different structures of perovskite-types KMgH(3) according to H position. While electronic and optical properties were measured only for stable perovskite-type KMgH(3), our calculated structural parameters are found in good agreement with experiment and other theoretical results. We also study the electronic charge density space distribution contours in the (200), (101), and (100) crystallographic planes, which gives better insight picture of chemical bonding between K-H, K-Mg-H, and Mg-H. Moreover, we have calculated the electronic band structure dispersion, total, and partial density of electron states to study the band gap origin and the contribution of s-band of H, s and p-band of Mg in the valence band, and d-band of K in the conduction band. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients, optical conductivities, and loss functions of stable KMgH(3) were calculated for photon energies up to 40 eV. (en)
Title
  • First-Principles Calculations of Structural, Elastic, Electronic, and Optical Properties of Perovskite-type KMgH(3) Crystals: Novel Hydrogen Storage Material
  • First-Principles Calculations of Structural, Elastic, Electronic, and Optical Properties of Perovskite-type KMgH(3) Crystals: Novel Hydrogen Storage Material (en)
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  • First-Principles Calculations of Structural, Elastic, Electronic, and Optical Properties of Perovskite-type KMgH(3) Crystals: Novel Hydrogen Storage Material
  • First-Principles Calculations of Structural, Elastic, Electronic, and Optical Properties of Perovskite-type KMgH(3) Crystals: Novel Hydrogen Storage Material (en)
skos:notation
  • RIV/60076658:12640/11:43882661!RIV12-MSM-12640___
http://linked.open...avai/predkladatel
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(ED2.1.00/01.0024), S, Z(MSM6007665808)
http://linked.open...iv/cisloPeriodika
  • 12
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
  • Reshak, Ali Hussain
  • Saeed, Yasir
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 199869
http://linked.open...ai/riv/idVysledku
  • RIV/60076658:12640/11:43882661
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • RB; CS; CALCIUM; PRESSURE; CONSTANTS; HYDRIDES (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [3283DB0154E8]
http://linked.open...i/riv/nazevZdroje
  • Journal of Physical Chemistry B
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
  • 115
http://linked.open...iv/tvurceVysledku
  • Reshak, Ali Hussain
  • Auluck, S.
  • Kityk, IV
  • Saeed, Yasir
  • Shalaginov, Mikhail Y.
http://linked.open...ain/vavai/riv/wos
  • 000288644700018
http://linked.open...n/vavai/riv/zamer
issn
  • 1520-6106
number of pages
http://bibframe.org/vocab/doi
  • 10.1021/jp111382h
http://localhost/t...ganizacniJednotka
  • 12640
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