dc.contributor.author | Ali Hussain, Reshak, Prof. Dr. | |
dc.contributor.author | Sikander, Azam | |
dc.date.accessioned | 2014-06-11T13:57:24Z | |
dc.date.available | 2014-06-11T13:57:24Z | |
dc.date.issued | 2013-11 | |
dc.identifier.citation | Journal of Magnetism and Magnetic Materials, vol. 345, 2013, pages 294-303 | en_US |
dc.identifier.issn | 0304-8853 | |
dc.identifier.uri | http://www.sciencedirect.com/science/article/pii/S0304885313004423 | |
dc.identifier.uri | http://dspace.unimap.edu.my:80/dspace/handle/123456789/35397 | |
dc.description | Link to publisher's homepage at http://www.elsevier.com/ | en_US |
dc.description.abstract | We present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of Sr 2ZnA2 (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 Sr2ZnA 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 (y) is 12.64, 5.805 and 12.67 mJ/mol-K2 for Sr2ZnP2, Sr2ZnAs2 and Sr 2ZnSb2, respectively. The Fermi surface of Sr 2ZnA2 compounds is composed of two bands crossing along the r - 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_US |
dc.language.iso | en | en_US |
dc.publisher | Elsevier Ltd. | en_US |
dc.subject | EVGGA | en_US |
dc.subject | GGA | en_US |
dc.subject | LDA | en_US |
dc.subject | MBJ | en_US |
dc.subject | DFT | en_US |
dc.subject | Zintl phases compound | en_US |
dc.title | First-principles study of the electronic structure, charge density, Fermi surface and optical properties of zintl phases compounds Sr2ZnA 2 (A=P, As and Sb) | en_US |
dc.type | Article | en_US |
dc.identifier.url | 10.1016/j.jmmm.2013.06.021 | |
dc.contributor.url | maalidph@yahoo.co.uk | en_US |
dc.contributor.url | sikander.physicst@gmail.com | en_US |