Open AccessStructural electronic and dynamic properties of Li3Bi and Li2NaBi
Author(s) -
Sinem Erden Gülebağlan,
Emel Kilit Doğan
Publication year - 2020
Publication title -
materials research express
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.383
H-Index - 35
ISSN - 2053-1591
DOI - 10.1088/2053-1591/ab677a
Subject(s) - bulk modulus , density functional theory , electronic structure , atom (system on chip) , band gap , phonon , chemistry , electronic band structure , structural stability , condensed matter physics , crystallography , thermodynamics , computational chemistry , physics , structural engineering , computer science , engineering , embedded system
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.