Appealing perspectives of the structural, electronic, elastic and optical properties of LiRCl₃ (R = Be and Mg) halide perovskites: a DFT study

Abstract

To enhance the effectiveness of materials, we are motivated to investigate lithium-based halide perovskites LiRCl3 (where R = Be and Mg) using first-principles techniques based on density functional theory (DFT), implemented in the WIEN2K code.

Investigation of the structural, electronic, mechanical, and optical properties of NaXCl3 (X = Be, Mg) using density functional theory

“…21,22 The utilization of scintillating materials and scintillators with high intensity, directional emission, and high-energy properties finds numerous applications. 23,24 Chloroperovskites demonstrate exceptional adaptability for diverse optoelectronic uses, owing to the facile adjustability of their bandgap through manipulation of the halogen content. 25–27 Additionally, their strong photocatalytic activity in visible light has prompted investigations into their use for photocatalytic reactions.…”

First Principle Investigations on Structural, Mechanical, Electronic, And Thermoelectric Properties of XCoP (XTi, Zr, Hf) Half Heusler Alloys for Energy Recovery Application

“…To calculate the DOS, we integrate the converged electron density of the system in k‐mesh. [ 23 ] In plane‐wave Density Functional Theory (DFT), the cut‐off energy is a critical parameter that plays a fundamental role in the accuracy and efficiency of the calculations. It determines the size of the plane‐wave basis set used to expand the electronic wavefunctions and charge density within the crystal lattice.…”

Crystal structure, stability, and transport properties of Li2BeAl and Li2BeGa Heusler alloys: a DFT study

“…The structural, thermoelectric, half-metallic, optical, and thermoelectric properties of different classes of perovskites such as A 2 BCl 6 (A = Cs, K and B = Se, Sn, Ta, Te, Ti, W, Zr, Mn, Mo, Os, Pd, Pt, Re, Ru, Tc, W), 14 Cs 2 ABF 6 (AB = BiAu, AgIr, CuBi, GaAu, InAs, InAg, InAu, InSb and InBi), 15 Sr 2 EuReO 6, 16 Ba 3 B(Nb,Ta) 2 O 9 (B = Mg, Ca, Sr, Cd, Hg, Zn, Fe, Mn, Ni, and Co), 17 XZrO 3 (X = Ca, Sr, Ba), 18 SrMO 3 (M = Hf and Pt), 19 AgBeX 3 (X = F and Cl), 20 AGeF 3 (A = Ga and In), 21 LiRCl 3 (R = Be and Mg), 22 NaMF 3 (M = Si and Ge), 23 AlRF 3 (R = N, P), 24 and BWF 3 (W = S and Si) 25 were recently investigated by different researchers using DFT methods. These compounds were suggested to be good candidates for using in thermoelectric, spintronic, optical, energy storage, and optoelectronic applications.…”