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Optoelectronic and thermal properties of LiXH3(X =Ba, Sr and Cs) for hydrogen storage materials: A first principle study
- Source :
- Solid State Communications. 299:113659
- Publication Year :
- 2019
- Publisher :
- Elsevier BV, 2019.
-
Abstract
- The cubic perovskite structures have enlarged the potential for their wide applications for the purpose of hydrogen storage. The present research work aims at undergoing the theoretical study of perovskite type hydrides LiXH3 (X = Ba, Sr and Cs). The study includes the investigation of structural, electronic and thermal and thermodynamic properties using full potential linearized augmented plane wave (FP-LAPW) method under the frame work of Density Functional Theory (DFT) by employing WIEN2k code. The calculated parameters for structural, electronic and thermal properties are in good agreement with the literature work. Results reveal that all the compounds have indirect band gaps of values of 1.48eV, 1.35eV and 1.73eV for LiBaH3, LiCsH3 and LiSrH3, respectively and these calculated band gaps are in good agreement with other theoretical work. In addition, the thermoelectric properties calculated by solving the Boltzmann transport equation reveal that LiBaH3 possesses superior electrical properties in comparison with the LiSrH3 and LiCsH3. Using density functional perturbation theory, we have also calculated the phonon dispersion curves and phonon density of states with the help of the CASTEP code. Various thermo-dynamical properties, such as heat capacity, Debye temperature, Enthalpy, Entropy and free energy have been calculated with the help of thermodynamic functions by using phonon density of states and results reveal that LiBaH3 is more stable as compared to LiSrH3. Moreover, results also exhibit that LiCsH3 is an unstable compound in the cubic phase.
- Subjects :
- Materials science
Phonon
Band gap
Thermodynamics
02 engineering and technology
General Chemistry
021001 nanoscience & nanotechnology
Condensed Matter Physics
01 natural sciences
Boltzmann equation
Heat capacity
WIEN2k
symbols.namesake
0103 physical sciences
CASTEP
Materials Chemistry
symbols
Density functional theory
010306 general physics
0210 nano-technology
Debye model
Subjects
Details
- ISSN :
- 00381098
- Volume :
- 299
- Database :
- OpenAIRE
- Journal :
- Solid State Communications
- Accession number :
- edsair.doi...........3f2403fb40df0682798c685279521e8c