First principle predictions on half-metallic results of MnZrX (X = In, Tl, C, Si, Ge, Sn, Pb, N, P, As, Sb, O, S, Se, Te) half-Heusler compounds

Structural, Elastic, Electronic and Magnetic Properties of MnNbZ (Z=As, Sb) and FeNbZ (Z=Sn, Pb) Semi-Heusler Alloys

“…For the prediction of MnNbZ (Z=As, Sb) and FeNbZ (Z=Sn, Pb) four new cubic semi-Heusler alloys are based on isoelectronic compounds of recently investigated compounds. 40 By optimization for the non-magnetic and ferromagnetic (FM) phases, we got the ferromagnetic state is more stable for all alloys mentioned here, which are clear from energy verses volume optimization for type-2 structures in figure (2). The energy differences are very small, which is also listed in the table (1).…”

“…The study of electronic structure for ferromagnetic semi-Heusler alloys has been studied earlier in analogous compounds. 40,48,49 To investgate the similar nature for our system, we calculated the spin polarized calculation and understand their electronic and magnetic properties by the help of density of states (DOS) corresponding to the stable configuration.…”

“…From the DOS plot as shown in figure (3), it is clear that MnNbAs, MnNbSb, FeNbSn and FeNbPb semi-Heusler compounds are half-metallic ferromagnet under GGA and mBJ calculations. For the confirmation of accuracy of half-metallicity, we used second approximation called mBJ potential, which gives more accurate result for Heusler compounds 40,48,49 and perovkites 50,51 and shows similar types of DOS distribution near Fermi level except slight shifting Fermi level towards conduction and valence bands. Thus, all systems are halfmetallic ferromagnetic materials, which are also clear from band structure for the families along with the high symmetry points of the first Brillouin zone of mBJ calculations.…”

“…From table (3), the total magnetic moment obtained by using GGA and mBJ methods are 1.00 µ B /f.u for all compounds, which comes from Slater-Pauling and confirmed these are ferromagnetic analogous to the previously reported compounds. 40,48 The spin magnetic moment of transition elements Mn-3d, Fe-3d and Nb-4d atoms have increased after applying mBJ over GGA but total magnetic moments remain the same. This is because, 3d-elements show positive spin magnetic moment and 4d-element has a negative spin magnetic moment, which cancel each other and finally shows total magnetic remains the same under both approximations.…”

The structural stability, lattice dynamics, electronic, thermophysical, and mechanical properties of the inverse perovskites A 3 OX: A comparative first‐principles study

“…The increased negative values for Li 3 OI, Na 3 OCl, and Na 3 OBr prove their strength for the brittle character, however, K 3 OI is found to exhibit comparable strength for ductile behavior. 59 This trend is further satisfied by examining Pugh ratio (P) and Poisson ratio (σ), as P > 1.75 for all compounds except K 3 OI which also signify its brittleness nature. Similarly, Poisson ratio can be calculated as:…”