Investigation of novel quaternary Heusler alloys XRuCrZ (X = Co, Ni, Rh, and Pd; Z = Si and Ge) via first-principles calculation for spintronics and thermoelectric applications

Abstract

The structural, electronic, magnetic, and transport properties of LiMgPdSb-type novel quaternary Heusler alloys XRuCrZ (X = Co, Ni, Rh, and Pd; Z = Si and Ge) have been studied employing the first-principles calculation derived from density functional theory. From the total energy calculations, it is found that all these alloys are stable in the cubic α phase, and spin-polarized calculations show that all the alloys favor a ferromagnetic state. In addition, it is ascertained that XRuCrZ (X = Co and Rh; Z = Si and Ge) exhibits half-metallic ferromagnetic property. In addition, the temperature-dependent transport properties have been studied. The calculated dimensionless figure of merit for CoRuCrSi is 0.43. Our results show that these alloys will be suitable for data storage and energy conversion applications.

Ab-initio study of stable 3d, 4d and 5d transition metal based Quaternary Heusler compounds

“…Out of twenty-five compounds we study, we find seven compounds with large halfmetallic gap, fourteen are nearly half-metals, two of the compounds shows spin gapless semiconducting behavior and two are non-magnetic semiconductors. To the best of our knowledge, six of the compounds have been reported earlier [13,[38][39][40][41][42][43][44]. Among these six compounds, CoCrZrAl, CoRuCrSi, and RhFeTisi are half-metals where as CoRuCrGe, FeRuCrGe, CoMnCrSi are nearly half-metals.…”

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.…”