Structural electronic and dynamic properties of Li₃Bi and Li₂NaBi

Abstract

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.

Structural electronic and vibrational properties analysis of Li2CaX (X = Sn, Pb) heusler alloys: a comparative study

“…As a result, it is calculated that it will be dynamically stable when 38.42 kbar pressure is applied by using Quantum Espresso software program. Reviews for the Li 3 Bi and Li 2 NaBi compounds have shown that dynamic stability can be achieved with the pressure applied to the Li 2 NaBi compound [25]. This is a So it is seen that frequency of an optic mode is lower than an acoustic mode (LA) for both of the crystals.…”

“…Guechi et al [24] computed the effect of pressure on phase transition, electronic and optical properties of LiBeX alloys. Erden Gulebaglan and Kilit Dogan [25] reported the structural, electronic and dynamic properties of Li 3 Bi and Li 2 NaBi. They calculated the pressure value that made the Li 2 NaBi alloy dynamically stable.…”

Topological Phase Transition and Lattice Dynamical Properties of Half‐Heusler XPtBi (X = Gd, Nd)

“…It is also clear from Figure 6, all the phonon frequencies are positive in the entire Brillouin zone indicating the proposed materials to be dynamically stable. [50,51] The PDC of the considered compounds can be divided into two regions, low-frequency region, and high-frequency region. The low-frequency region extends from 0 to 123.93 cm À1 and 0 to 115.23 cm À1 ; whereas, high-frequency region lies from 138.56 to 152.90 cm À1 and 140 to 156.58 cm À1 for GdPtbi and NdPtBi respectively.…”