Electronic properties of lightweight intermetallic Li-Al hydrides in the β-phase
DOI:
https://doi.org/10.22399/ijcesen.5401Keywords:
Ab initio calculations, WIEN2k, Electronic properties, Intermetallic hydrides, Hydrogen storage.Abstract
An ab initio electronic structure study of the potential light-weight hydrogen storage materials LiAlH4 in their β-phase, is presented. Electronic band structures and total and partial densities of states are calculated by using the WIEN2k simulation code. We estimate an energy bandgap of ca. 4.11 eV for the β -LiAlH4 tetragonal (I41/a space group) semiconductor. In the latter, the valence band is formed by two distinct energy bands originating from hydrogen orbitals hybridization with metal atomic orbitals. It is found that these quantities are similar but distinguishable in the β-LiAlH4 compound. The β -LiAlH4. Results are discussed with available published data.
References
[1] L. Zaluski, A. Zaluska and J.O. Ström-Olsen, J. Alloys Compd., 290 (1999) 71.
[2] V.P. Balema, V.K. Pecharsky and K.W. Dennis, J. Alloys Compd., 313 (2000) 69.
[3] J. Chen, N. Kuriyana, Q. Xu, H.T. Takeshita and T. Sakai, J. Phys. Chem. B, 105 (2001) 11214.
[4] D. Singh, Planes Waves, Pseudo-Potentials and the LAPW Method, Kluwer Academic Publishers Boston, (1994) Dordrecht, London.
[5] K. Schwarz and P. Blaha, Comput. Mater. Sci., 28 (2003) 259.
[6] W. Kohn and L. Sham, Phys. Rev. A, 140 (1965) 1133.
[7] P. Hohenberg and W. Kohn, Phys. Rev. B, 136 (1964) 864.
[8] P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka and J. Luitz, WIEN2k: An Augmented Planewave+Local Orbitals Program for Calculating Crystal Properties, (2001) Techn. Universit. Wien, Austria,
[9] J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett., 77 (1996) 3865.
[10] G. Kresse and J. Furthmüller, Comput. Mater. Sci., 6 (1996) 15.
[11] P. Vajeeston, P. Ravindran, R. Vidya, H. Fjellvåg and A. Kjekshus, Phys. Rev. B, 68 (2003) 212101.
[12] P. Vajeeston, P. Ravindran, A. Kjekshus and H. Fjellvåg, Phys. Rev. B, 69 (2004) 020104.
[13] F.D Murnaghan, Proc. Natl. Acad. Sci. U. S. A., 30 (1944) 244.
[14] S. Djeroud and F. Adjailia, Adv. Quantum Chem., 68 (2014) 293.
[15] M.J.V. Setten, V.A. Popa, G.A.D. Wijs and G. Brocks, Phys. Rev. B, 75 (2007) 035204.
[16] K. Miwa, N. Ohba and S. Towata, Phys. Rev. B, 69 (2004) 245120.
[17] O. Madelung, Introduction to Solid State Theory, Springer, (1978) Berlin, Heidelberg.
[18] F. Wooten, Optical Properties of Solids, (1972) Academic, New York.
[19] C. Ambrosch-Draxl and J.O. Sofo, Comput. Phys. Commun., 175 (2006) 1.
[20] S. Yang, H. Xu, D. Bo, S. Mao and Z. Ding, Chin. J. Chem. Phys., 29 (2016) 663.
[21] L. Silvestri, S. Forgia, L. Farina, D. Meggiolaro, S. Panero, A. La Barbera, S. Brutti and P. Reale, ChemElectroChem., 2 (2015) 877.
[22] P. Huen and D. B. Ravnsbᴂk, Electrochem. Commun., 87 (2018) 81.
[23] L. Silvestri, L. Farina,D. Meggiolaro, S. Panero, F. Padella, S. Brutti and P. Reale, J. Phys. Chem. C, 119 (2015) 28766.
[24] S. Yang, H. Wang, H. Man, Z. Long, J. Yang, S. Sun, J. Ruan, Y. Song and F. Fang, Int. J. Electrochem. Sci., 15 (2020) 9487.
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