Electronic structure, optical and vibrational properties of Ti2FeNiSb2 and Ti2Ni2InSb double half heusler alloys

First principles study of electronic, elastic, optical and magnetic properties of Rh2MnX (X = Ti, Hf, Sc, Zr, Zn) Heusler alloys

“…Reflectivity offers the part of the incident energy of a wave reflected from the surface of any material [48, 49]. The reflectivity peaks for Rh 2 MnTi in Figure 5 and other alloys in Figure 7 show similarities again for their first maximum peaks at 5 eV.…”

“…Figure 5 denotes complete optical properties of Rh 2 MnTi alloy where other optical spectra of remaining alloys are displayed together for a benchmark between all computed alloys. The absorption spectrum of any material signifies the region at which the maximum photo excitation occurs [48, 49]. As well, it provides useful data on the optimum solar energy conversion efficiency.…”

“…As being another key optical property, the complex dielectric function ε ( ω ) with the relation ε ( ω ) = ε r ( ω ) + ε i ( ω ) explains the optical properties of a medium under different photon energies where ε r ( ω ) stand for the real part (Re) and ε i ( ω ) denotes the imaginary (Im) part of the dielectric function [48, 49]. Figure 8 shows the Re and Im parts of the dielectric function of all studied alloys.…”

“…The optical conductivity of any material closely relates to dielectric function. It is also an effective tool to measure the electronic states of the material that proposes information about the optical excitations in the material [48, 49]. Figure 9 represents the variation of Re and Im parts of the optical conductivity with a change in the energy up to 30 eV for studied alloys.…”

“…The electron energy loss function is a noteworthy feature of materials related to the energy loss of a moving electron in a material [48, 49]. The existing peaks in the electron energy loss function symbolize the resonance frequency which is also recognized as plasma frequency.…”