The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe₂
Link to publisher's homepage at http://www.elsevier.com
Saved in:
| Main Authors: | , |
|---|---|
| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2014
|
| Subjects: | |
| Online Access: | http://dspace.unimap.edu.my:80/dspace/handle/123456789/32748 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Institution: | Universiti Malaysia Perlis |
| Language: | English |
| id |
my.unimap-32748 |
|---|---|
| record_format |
dspace |
| spelling |
my.unimap-327482014-03-14T07:07:48Z The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe₂ Ali Hussain, Reshak, Prof. Dr. Wilayat, Khan walayat76@gmail.com Electronic structure Electronic charge density Linear optical properties Nonlinear optical susceptibilities DFT Link to publisher's homepage at http://www.elsevier.com Self-consistent calculations is performed using the full potential linear augmented plane wave (FP-LAPW) technique based on density functional theory (DFT) to investigate the electronic band structure, density of states, electronic charge density, linear and non-linear optical properties of α-LiAlTe₂ compound having tetragonal symmetry with space group IView the MathML source4¯2d. The electronic structure are calculated using the Ceperley Alder local density approach (CA-LDA), Perdew Burke and Ernzerhof generalize gradient approach (PBE-GGA), Engel–Vosko generalize gradient approach (EVGGA) and modified Becke Johnson approach (mBJ). Band structure calculations of (α-LiAlTe2) depict semiconducting nature with direct band gap of 2.35 eV (LDA), 2.48 eV (GGA), 3.05 eV (EVGGA) and 3.13 eV (mBJ), which is comparable to experimental value. The calculated electronic charge density show ionic interaction between Te and Li atoms and polar covalent interaction between Al and Te atoms. Some optical susceptibilities like dielectric constants, refractive index, extension co-efficient, reflectivity and energy loss function have been calculated and analyzed on the basis of electronic structure. The compound α-LiAlTe2 provides a considerable negative value of birefringence of −0.01. Any anisotropy observed in the linear optical properties which are in favor to enhance the nonlinear optical properties. The symbol View the MathML sourceχabc(2)(ω) represents the second order nonlinear optical susceptibilities, possess six non-zero components in this symmetry (tetragonal), called: 1 2 3, 2 1 3, 2 3 1, 1 3 2, 3 1 2 and 3 2 1 components, in which 1 2 3 is the dominant one having value 26.49 pm/V. 2014-03-14T07:00:42Z 2014-03-14T07:00:42Z 2014 Article Journal of Alloys and Compounds, vol.592, 2014, pages 92–99 0925-8388 http://dspace.unimap.edu.my:80/dspace/handle/123456789/32748 http://www.sciencedirect.com/science/article/pii/S0925838814000127 http://dx.doi.org/10.1016/j.jallcom.2013.12.251 en Elsevier |
| institution |
Universiti Malaysia Perlis |
| building |
UniMAP Library |
| collection |
Institutional Repository |
| continent |
Asia |
| country |
Malaysia |
| content_provider |
Universiti Malaysia Perlis |
| content_source |
UniMAP Library Digital Repository |
| url_provider |
http://dspace.unimap.edu.my/ |
| language |
English |
| topic |
Electronic structure Electronic charge density Linear optical properties Nonlinear optical susceptibilities DFT |
| spellingShingle |
Electronic structure Electronic charge density Linear optical properties Nonlinear optical susceptibilities DFT Ali Hussain, Reshak, Prof. Dr. Wilayat, Khan The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe₂ |
| description |
Link to publisher's homepage at http://www.elsevier.com |
| author2 |
walayat76@gmail.com |
| author_facet |
walayat76@gmail.com Ali Hussain, Reshak, Prof. Dr. Wilayat, Khan |
| format |
Article |
| author |
Ali Hussain, Reshak, Prof. Dr. Wilayat, Khan |
| author_sort |
Ali Hussain, Reshak, Prof. Dr. |
| title |
The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe₂ |
| title_short |
The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe₂ |
| title_full |
The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe₂ |
| title_fullStr |
The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe₂ |
| title_full_unstemmed |
The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe₂ |
| title_sort |
density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-lialte₂ |
| publisher |
Elsevier |
| publishDate |
2014 |
| url |
http://dspace.unimap.edu.my:80/dspace/handle/123456789/32748 |
| _version_ |
1643796972725862400 |