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  • The band structure, density of states, electronic charge density, Fermi surface and optical properties of Sm2NiMnO6 compound have been investigated with the support of density functional theory (DFT). The atomic positions of Sm2NiMnO6 compound were optimized by minimizing the forces acting on the atoms, using the full potential linear augmented plane wave method. We employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engel-Vosko GGA (EVGGA) to treat the exchange correlation potential by solving Kohn-Sham equations. The calculation shows that the compound is metallic with strong hybridization near the Fermi energy level (E-F). The calculated density of states at the E-F is about 21.60, 24.52 and 26.21 states/eV, and the bare linear low-temperature electronic specific heat coefficient (gamma) is found to be 3.74, 4.25 and 4.54 mJ/mol K-2 for EVGGA, GGA and LDA, respectively. The Fermi surface is composed of two sheets. The bonding features of the compounds are analyzed using the electronic charge density in the (011) crystallographic plane. The dispersion of the optical constants was calculated and discussed.
  • The band structure, density of states, electronic charge density, Fermi surface and optical properties of Sm2NiMnO6 compound have been investigated with the support of density functional theory (DFT). The atomic positions of Sm2NiMnO6 compound were optimized by minimizing the forces acting on the atoms, using the full potential linear augmented plane wave method. We employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engel-Vosko GGA (EVGGA) to treat the exchange correlation potential by solving Kohn-Sham equations. The calculation shows that the compound is metallic with strong hybridization near the Fermi energy level (E-F). The calculated density of states at the E-F is about 21.60, 24.52 and 26.21 states/eV, and the bare linear low-temperature electronic specific heat coefficient (gamma) is found to be 3.74, 4.25 and 4.54 mJ/mol K-2 for EVGGA, GGA and LDA, respectively. The Fermi surface is composed of two sheets. The bonding features of the compounds are analyzed using the electronic charge density in the (011) crystallographic plane. The dispersion of the optical constants was calculated and discussed. (en)
Title
  • Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation
  • Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation (en)
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  • Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation
  • Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation (en)
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  • RIV/60076658:12520/13:43885135!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
  • Neuveden
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
  • Reshak, Ali Hussain
  • Azam, Sikander
http://linked.open.../riv/druhVysledku
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  • 72418
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  • RIV/60076658:12520/13:43885135
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  • Fermi surface and optical Properties: DFT; Electronic charge density; Electronic structure (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • NL - Nizozemsko
http://linked.open...ontrolniKodProRIV
  • [1249EBA60CF7]
http://linked.open...i/riv/nazevZdroje
  • Journal of Magnetism and Magnetic Materials
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http://linked.open...ichTvurcuVysledku
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http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 342
http://linked.open...iv/tvurceVysledku
  • Reshak, Ali Hussain
  • Azam, Sikander
http://linked.open...ain/vavai/riv/wos
  • 000320584200013
issn
  • 0304-8853
number of pages
http://bibframe.org/vocab/doi
  • 10.1016/j.jmmm.2013.04.060
http://localhost/t...ganizacniJednotka
  • 12520
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