Electronic structure, thermoelectric, mechanical and phonon properties of full-Heusler alloy (Fe2CrSb): a first-principles study

First-principles study on novel Fe-based quaternary Heusler alloys, with robust half-metallic, thermoelectric and optical properties

“…6 The total spin magnetic moment of FeCr-based QHA is found to be 1.00 to 4.00m B per formula unit conrms that the alloys are halfmetallic ferromagnets in nature. 7 In recent years, half metallic, thermoelectric and optical properties in Heusler alloys and perovskite have received a lot of attention from researcher, [8][9][10][11] XTiCl 3 (X = Rb, Cs), 12 FeCrMnSb, 13 FeNbScZ (Z = Al, Ga, Ge, Si), 14 FeCrRuZ (Z = Al, Ga, In & Si), 15 Fe 2 TaZ (Z = Al, Ga & In), 16 Fe 2 VAl, 17 Fe 2 TiZ (Z = Ga, Ge, As, In, Sn & Sb), 18 Fe 2 -TiSi, Fe 2 TiGe and Fe 2 ZrSi, 19 Fe 2 CrSb, 20 Fe 2 TaZ (Z = Al, Ga, In), 21 FeZrTiZ (Z = Si, Sn, Pb), 22 FeCrRuSi, 23 CoZrCrZ (Z = Al, Ga, In), 24 Mn 2 MgGe, 25 XRuCrZ (X = Co, Ni, Rh and Pd; Z = Si and Ge), 26 XCaB (X = Li, Na, K and Rb), 27 ZrTiRhZ (Z = Ge, Sn), 28 CoFeVSb, 29 YFeCrZ (Z = Al, Sb & Sn), 30 CoFeXSn (X = Ru, Zr, Hf & Ta), 31 CoFeRGa (R = Ti, V, Cr, Mn, Cu and Nb), 32 MNiSn 33 Mn 2 ZrX (X = Ge, Si). 34 Alloys have been discovered to be halfmetallic.…”