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|Title: ||NaAuS chicken-wire-like semiconductor: electronic structure and optical properties|
|Authors: ||Ali Hussain, Reshak, Prof. Dr.|
Saleem Ayaz, Khan
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
|Keywords: ||Chicken-wire like;Electronic structure;Optical susceptibilities|
|Issue Date: ||Jan-2014|
|Citation: ||Journal of Alloys and Compounds, vol.582, 2014, pages 6–11|
|Abstract: ||The electronic structure, charge density and optical properties of NaAuS a chicken-wire-like semiconductor was calculated using full potential linear augmented plane wave based on density functional theory. The Ceperley-Alder local density approximation, Perdew Becke Ernzerhof Generalized gradient approximation and Engel Voskov Generalized Gradient Approximation were applied to solve the exchange correlation potential. The investigation of band structures and density of states elucidates that Engle Vasko Generalized Gradient Approximation shows close agreement to the experimental data. The calculated valence charge density shows pure ionic nature of Au–Au bond. It becomes partially covalent when Au is connected with two Na atoms. The linear optical susceptibilities of chicken-wire-like NaAuS semiconductor are calculated so as to obtain further insight into the electronic properties. The uniaxial anisotropy is −0.0005, indicating the strong anisotropy of the dielectric function in the NaAuS a chicken-wire-like semiconductor.|
|Description: ||Link to publisher's homepage at http://www.elsevier.com|
|Appears in Collections:||Center of Excellent Geopolymer & Green Technology (CEGeoTech) (Articles)|
Kamarudin Hussin, Brig. Jen. Datuk Prof. Dr.
School of Materials Engineering (Articles)
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