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| Description
| - We present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of Sr(2)ZnA(2) (A=P, As and Sb) based on density-functional theory using the local density approximation (LDA), generalized-gradient approximation (GGA) and the Engel-Vosko GGA formalism (EV-GGA). Additionally, modified Becke-Johnson (mBJ) is also used to improve the band splitting results. The calculated band structure and density of states show that Sr(2)ZnA(2) compounds are metallic. The total DOS at Fermi level N(E-F) is 72.92, 73.06 and 33.47 states/eV and the bare electronic specific heat coefficient (gamma) is 12.64, 5.805 and 12.67 mJ/mol-K-2 for Sr2ZnP2, Sr2ZnAs2 and Sr2ZnSb2, respectively. The Fermi surface of Sr(2)ZnA(2) compounds is composed of two bands crossing along the Gamma-A direction of Brillouin zone. There exists a strong hybridization between Zn-p/s and Sb-d, Sb-p and Sr-d and also between Sr-s and Sr-p states. The bonding features are analyzed by using the electronic charge density contour in the (101) crystallographic plane. We found that Sr forms an ionic bond with Zn, whereas Zn forms a strong covalent interaction with P/As/Sb atoms. For further insight information about the electronic structure, the optical properties are derived and analyzed.
- We present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of Sr(2)ZnA(2) (A=P, As and Sb) based on density-functional theory using the local density approximation (LDA), generalized-gradient approximation (GGA) and the Engel-Vosko GGA formalism (EV-GGA). Additionally, modified Becke-Johnson (mBJ) is also used to improve the band splitting results. The calculated band structure and density of states show that Sr(2)ZnA(2) compounds are metallic. The total DOS at Fermi level N(E-F) is 72.92, 73.06 and 33.47 states/eV and the bare electronic specific heat coefficient (gamma) is 12.64, 5.805 and 12.67 mJ/mol-K-2 for Sr2ZnP2, Sr2ZnAs2 and Sr2ZnSb2, respectively. The Fermi surface of Sr(2)ZnA(2) compounds is composed of two bands crossing along the Gamma-A direction of Brillouin zone. There exists a strong hybridization between Zn-p/s and Sb-d, Sb-p and Sr-d and also between Sr-s and Sr-p states. The bonding features are analyzed by using the electronic charge density contour in the (101) crystallographic plane. We found that Sr forms an ionic bond with Zn, whereas Zn forms a strong covalent interaction with P/As/Sb atoms. For further insight information about the electronic structure, the optical properties are derived and analyzed. (en)
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| Title
| - First-principles study of the electronic structure, charge density, Fermi surface and optical properties of zintl phases compounds Sr(2)ZnA(2) (A=P, As and Sb)
- First-principles study of the electronic structure, charge density, Fermi surface and optical properties of zintl phases compounds Sr(2)ZnA(2) (A=P, As and Sb) (en)
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| skos:prefLabel
| - First-principles study of the electronic structure, charge density, Fermi surface and optical properties of zintl phases compounds Sr(2)ZnA(2) (A=P, As and Sb)
- First-principles study of the electronic structure, charge density, Fermi surface and optical properties of zintl phases compounds Sr(2)ZnA(2) (A=P, As and Sb) (en)
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| skos:notation
| - RIV/60076658:12520/13:43885111!RIV14-MSM-12520___
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| http://linked.open...avai/predkladatel
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
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| http://linked.open...iv/cisloPeriodika
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| http://linked.open...vai/riv/dodaniDat
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| http://linked.open...aciTvurceVysledku
| - Reshak, Ali Hussain
- Azam, Sikander
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| http://linked.open.../riv/druhVysledku
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| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
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| http://linked.open...dnocenehoVysledku
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| http://linked.open...ai/riv/idVysledku
| - RIV/60076658:12520/13:43885111
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| http://linked.open...riv/jazykVysledku
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| http://linked.open.../riv/klicovaSlova
| - mBJ: DFT; EVGGA; GGA; LDA; Zintl phases compound (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...odStatuVydavatele
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/nazevZdroje
| - Journal of Magnetism and Magnetic Materials
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| http://linked.open...in/vavai/riv/obor
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| http://linked.open...ichTvurcuVysledku
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| http://linked.open...cetTvurcuVysledku
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| http://linked.open...vavai/riv/projekt
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| http://linked.open...UplatneniVysledku
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| http://linked.open...v/svazekPeriodika
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| http://linked.open...iv/tvurceVysledku
| - Reshak, Ali Hussain
- Azam, Sikander
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| http://linked.open...ain/vavai/riv/wos
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| issn
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| number of pages
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| http://bibframe.org/vocab/doi
| - 10.1016/j.jmmm.2013.06.021
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| http://localhost/t...ganizacniJednotka
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