Please use this identifier to cite or link to this item: http://dspace.iitrpr.ac.in:8080/xmlui/handle/123456789/4134
Title: Lattice dynamic stability and electronic structures of ternary hydrides La1 xYxH3 via first-principles cluster expansion
Authors: Tsuppayakorn-aek, P.
Sukmas, W.
Pluengphon, P.
Inceesungvorn, B.
Phansuke, P.
Kaewtubtim, P.
Ahuja, R.
Bovornratanaraks, T.
Luo, W.
Keywords: Lattice dynamic stability
ternary hydrides
La1 xYxH3
cluster expansion
Issue Date: 30-Oct-2022
Abstract: Lanthanum hydride compounds LaH3 become stabilized by yttrium substitution under the influence of moderate pressure. Novel materials with a wide range of changes in the structural properties as a function of hydrogen are investigated by means of the first-principles cluster expansion technique. Herein, the new compounds La1 xYxH3, where 0 # x # 1, are determined to adopt tetragonal structures under high-pressure with the compositions La0.8Y0.2H3, La0.75Y0.25H3, and La0.5Y0.5H3. The corresponding thermodynamic and dynamical stabilities of the predicted phases are confirmed by a series of calculations including, for example, phonon dispersion, electronic band structure, and other electronic characteristics. According to the band characteristics, all hydrides except that of I41/amd symmetry are semiconductors. The tetragonal La0.5Y0.5H3 phase is found to become semi-metallic, as confirmed by adopting the modified Becke–Johnson exchange potential. The physical origins of the semiconductor properties in these stable hydrides are discussed in detail. Our findings provide a deeper insight into this class of rare-earth ternary hydrides.
URI: http://localhost:8080/xmlui/handle/123456789/4134
Appears in Collections:Year-2022

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