Loading...
Please wait, while we are loading the content...
Similar Documents
First principles study of hydrogen storage material $NaBH_{4}$and $LiAlH_{4}$compounds: electronic structure and optical properties
| Content Provider | Scilit |
|---|---|
| Author | Ghellab, T. Charifi, Z. Baaziz, H. Uğur, Ş Uğur, G. Soyalp, F. |
| Copyright Year | 2016 |
| Description | Journal: Physica Scripta A comprehensive study of structure, phase stability, optical and electronic properties of $LiAlH_{4}$ and $NaBH_{4}$ light-metal hydrides is presented. The calculations are carried out within density functional theory using the full potential linear augmented plane wave method. The exchange-correlation potential is treated within the local density approximation and the generalized gradient approximation (GGA) to calculate the total energy. Furthermore, the Engel–Vosko GGA approach is employed to compute electronic and optical properties such as reflectivity spectra. The phases α, β and γ of $LiAlH_{4}$ and $NaBH_{4}$ hydrides are investigated, the phase transition from the β to the high-pressure γ phase is determined for $NaBH_{4}$ and is accompanied by a 1% volume decrease. For $LiAlH_{4}$, no phase transition is detected. The materials under consideration are classified as wide band gap compounds. From the analysis of the structures at different phases, it is deduced that the hydrides show strong covalent interaction between B (Al) and H in the [BH_{4}$]^{−}$ ([AlH_{4}$]^{−}$) anions and ionic bonding character between [BH_{4}$]^{−}$ and $Na^{+}$ for $NaBH_{4}$, and [AlH_{4}$]^{−}$ and $Li^{+}$ for $LiAlH_{4}$. The complex dielectric function, absorption coefficient and the reflectivity spectra are also computed and analyzed in different phases. |
| Related Links | http://iopscience.iop.org/article/10.1088/0031-8949/91/4/045804/pdf |
| ISSN | 00318949 |
| e-ISSN | 14024896 |
| DOI | 10.1088/0031-8949/91/4/045804 |
| Journal | Physica Scripta |
| Issue Number | 4 |
| Volume Number | 91 |
| Language | English |
| Publisher | IOP Publishing |
| Publisher Date | 2016-03-17 |
| Access Restriction | Open |
| Subject Keyword | Journal: Physica Scripta Condensed Matter Physics |
| Content Type | Text |
| Resource Type | Article |
| Subject | Atomic and Molecular Physics, and Optics Mathematical Physics Condensed Matter Physics |
