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Structural electronic and dynamic properties of Li3Bi and Li2NaBi
oleh: Sinem Erden Gulebaglan, Emel Kilit Dogan
Format: | Article |
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Diterbitkan: | IOP Publishing 2020-01-01 |
Deskripsi
We report a study of structural, electronic and dynamic properties of Li _3 Bi and Li _2 NaBi via density functional theory. It is found that Li _3 Bi and Li _2 NaBi show semiconducting property with an indirect electronic band gap. The calculated structural and electronic parameters (lattice parameters, bulk modulus, bulk modulus derivation) are in a good agreement with the available experimental data. Full phonon spectra of Li _3 Bi and Li _2 NaBi materials in the Rock Salt structure were collected using the linear response method. At 0 GPa pressure, Li _3 Bi is dynamically stable while Li _2 NaBi, which can be synthesized from Li _3 Bi by replacing one Bi atom with the Na atom, is unstable. In this study we searched to find the pressure value that makes Li2NaBi dynamically stable. Calculations showed that the Li _2 NaBi structure becomes stable when 8.62 GPa pressure is applied to the Li _2 NaBi structure. This study is thought to give direction to the future studies.