E-ISSN 2414-6013 | ISSN 2411-9636
 

Technical Note
Online Published: 27 Dec 2024
 


Study of the Gravimetric, Electronic and Thermoelectric Properties of XAlH3 (X = Be, Na, K) as hydrogen storage perovskite using DFT and the BoltzTrap Software Package

Ayoub Koufi, Younes Ziat, Hamza Belkhanchi.


Abstract
In the context of density functional theory (DFT), this study examines the structural, electronic, gravimetric and thermoelectric properties of perovskite compounds XAlH3 (X = Be, Na and K) using the generalized gradient approximation (GGA). Calculations were performed with the BoltzTrap software package integrated into the Wien2k code, enabling analysis of total energy and atomic volume using the Murnaghan equation of state. The results show that the materials behave like conductors due to the overlap of the conduction band and the valence band, with a zero band gap. NaAlH3 and KAlH3 show increasing electrical and thermal conductivity with temperature, while BeAlH3 exhibits non-linear behavior, peaking at 400 K. These results suggest that XAlH3 materials are promising for hydrogen storage applications and thermoelectric devices, underlining their potential to support a sustainable hydrogen economy.

Key words: Electrical, DFT, Gravimetric, Merit factor, XAlH3.


 
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How to Cite this Article
Pubmed Style

Koufi A, Ziat Y, Belkhanchi H. Study of the Gravimetric, Electronic and Thermoelectric Properties of XAlH3 (X = Be, Na, K) as hydrogen storage perovskite using DFT and the BoltzTrap Software Package. Sol. Energy Sustain. Dev.. 2024; 14(2): 53-66.

doi:10.51646/jsesd.v14iSI_MSMS2E.403



Web Style

Koufi A, Ziat Y, Belkhanchi H. Study of the Gravimetric, Electronic and Thermoelectric Properties of XAlH3 (X = Be, Na, K) as hydrogen storage perovskite using DFT and the BoltzTrap Software Package. https://www.jsesd.org/?mno=302658319 [Access: November 12, 2026].

doi:10.51646/jsesd.v14iSI_MSMS2E.403



AMA (American Medical Association) Style

Koufi A, Ziat Y, Belkhanchi H. Study of the Gravimetric, Electronic and Thermoelectric Properties of XAlH3 (X = Be, Na, K) as hydrogen storage perovskite using DFT and the BoltzTrap Software Package. Sol. Energy Sustain. Dev.. 2024; 14(2): 53-66.


doi:10.51646/jsesd.v14iSI_MSMS2E.403



Vancouver/ICMJE Style

Koufi A, Ziat Y, Belkhanchi H. Study of the Gravimetric, Electronic and Thermoelectric Properties of XAlH3 (X = Be, Na, K) as hydrogen storage perovskite using DFT and the BoltzTrap Software Package. Sol. Energy Sustain. Dev.. (2024), [cited November 12, 2026]; 14(2): 53-66.


doi:10.51646/jsesd.v14iSI_MSMS2E.403



Harvard Style

Koufi, A., Ziat, . Y. & Belkhanchi, . H. (2024) Study of the Gravimetric, Electronic and Thermoelectric Properties of XAlH3 (X = Be, Na, K) as hydrogen storage perovskite using DFT and the BoltzTrap Software Package. Sol. Energy Sustain. Dev., 14 (2), 53-66.


doi:10.51646/jsesd.v14iSI_MSMS2E.403



Turabian Style

Koufi, Ayoub, Younes Ziat, and Hamza Belkhanchi. 2024. Study of the Gravimetric, Electronic and Thermoelectric Properties of XAlH3 (X = Be, Na, K) as hydrogen storage perovskite using DFT and the BoltzTrap Software Package. Solar Energy and Sustainable Development, 14 (2), 53-66.


doi:10.51646/jsesd.v14iSI_MSMS2E.403



Chicago Style

Koufi, Ayoub, Younes Ziat, and Hamza Belkhanchi. "Study of the Gravimetric, Electronic and Thermoelectric Properties of XAlH3 (X = Be, Na, K) as hydrogen storage perovskite using DFT and the BoltzTrap Software Package." Solar Energy and Sustainable Development 14 (2024), 53-66.


doi:10.51646/jsesd.v14iSI_MSMS2E.403



MLA (The Modern Language Association) Style

Koufi, Ayoub, Younes Ziat, and Hamza Belkhanchi. "Study of the Gravimetric, Electronic and Thermoelectric Properties of XAlH3 (X = Be, Na, K) as hydrogen storage perovskite using DFT and the BoltzTrap Software Package." Solar Energy and Sustainable Development 14.2 (2024), 53-66. Print.


doi:10.51646/jsesd.v14iSI_MSMS2E.403



APA (American Psychological Association) Style

Koufi, A., Ziat, . Y. & Belkhanchi, . H. (2024) Study of the Gravimetric, Electronic and Thermoelectric Properties of XAlH3 (X = Be, Na, K) as hydrogen storage perovskite using DFT and the BoltzTrap Software Package. Solar Energy and Sustainable Development, 14 (2), 53-66.


doi:10.51646/jsesd.v14iSI_MSMS2E.403