Prediction of half-metallicity and spin-gapless semiconducting behavior in the new series of FeCr-based quaternary Heusler alloys: An Ab initio study

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

“…This database has been quite successful for accurately predicting the elemental groundstate structures of the compounds [27]. In our previous work, we have used OQMD to investigate several FeCr-based quaternary Heusler alloys with interesting properties [28]. The scope of this paper is to extend our previous work more systematically to a large number of quaternary Heusler alloys and pave a way for experimentalist in this research area to grow these compounds with predetermined electronic and magnetic properties.…”

“…We have chosen this value because we believe almost all (meta)stable phases can be found within this distance from the convex-hull. The justification to set this particular threshold for convexhull is described in detail in our previous work (see reference [28]). We have investigated the quaternary Heusler compounds where the elements from 4d and 5d series like Zr, Ru, Rh and Ir combine with the elements from 3d series like Cr, Mn, Fe, and Co, resulting in compounds with interesting electronic and magnetic properties.…”

“…The hybridization scheme for different types of Heusler alloys are well known [11][12][13] and has been used extensively to explain the observed electronic and magnetic properties of a large number of compounds [28,62,63]. In Quaternary Heusler Compounds which follow the M t = N v − 24 rule, due to the equivalent nature of A and C coordinates, X and X' elements hybridize first to form double e g and triple t 2g hybrids.…”

Improving the magnetic moment of Ca2Ge and promoting the conversion of semiconductors to diluted magnetic semiconductors using Mn-doping

“…Electronic devices using these properties have a wide range of potential applications in information processing, storage, transmission and other elds, and are of great signicance to the development of electronic information technology. [1][2][3] Semi-metallic materials are a particular type of DMS with a particular band structure, high electron polarization at the Fermi level, a total magnetic moment that is a multiple of the Bohr magneton, and a high Curie temperature T C . Therefore, semi-metallic materials are preferred materials for manufacturing magnetic ionimplanted DMS electronic devices.…”

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.…”