Spin polarized electron density along (1 1 0) plane for cubic antiperovskite for (a) SnNNi3, (b) CuNNi3 (c) MgNNi3
4.4 Magnetic properties
Properties in magnets are the product of the rotation in the spin and orbit in the molecule. Specific magnet properties have different materials including ferromagnetic, paramagnetic and anti-ferromagnetic. Such two magnetically, ferromagnetically and anti-ferromagnetically characteristics are generated as this motion of the electron result. Such magnetic characteristics are formed by electrons unpaid in which two kinds of exchange occurred. In certain situations, ferromagnetism is only due to super interactions due to double, super and anti-ferromagnet interactions. One is a double exchange, one is a super exchange. (Kohan, 1965).
In (Frukart et al., 1969), when he noted that in crystals such as MnO Mn, there were Mn atoms interacting with each other with nonmagnetic oxygen atoms as shown in figure 4.12, a handrick Kramers mechanism was proposed. The super exchange is because the same donor atom is used to generate electrons and are combined with ion spins. The interaction can be ferromagnetic interactions, as shown in Figure 4.12, when the two next-to-neighbor ions are associated with the bridge non-magnetic anion at 90 degrees.
Figure 4.12: Manganese oxide, Mn2+ are detached by O2-
3d wave functions hybridize with p Wave function of O2-
Figure 4.13: Super exchange among MnO
A magnet exchange system for dual interchange of ions in various oxidative states. Clarence Zener first proposed this principle of double exchange. He predicted in his theory the how two species were exchanged for electrons and made considerable suggestions as to whether ferro-magnetic or anti-ferromagnetic materials. Take the examples below to consider Mn-O-Mn interacting double-altercation tool and in which Mn’s orbits directly interact with O’s. As shown in figure 4.14 below, there are more electrons in one of the Mn ions.
Figure 4.14: Double exchange among MnO
Superficially like to super exchange the process nevertheless exchanges two atoms with the same value (number of electrons) in super-exchange, ferromagnetic or antiferromagnetic coordination takes place, whereas association in dual-interchange happens only when one atom is linked to the other by an additional electron (Bertaut et al., 1968).
The XNNi3 (X= Sn, Cu, Mg) magnetic properties in our compounds depend upon the electron’s production around the nucleus. In this study, this magnetic sample was tested using experimental grid constants of each XNNi3 direction for dual cell symmetry. The results were obtained in all cubic anti-perovskites XNNi3. The double cell symmetry, balanced under the state equation between Birch and Murghan, called GGA approximation by the use of energy verses to calculate a complex ferromagnetically, antiferromagnetic ally, and paramagnetic ally, as shown in the figure 4.15. Following a complex spin-polarized optimization, comparison between all the three magnetic phases is established for each component by obtaining the optimized EO, VO, Bo and B ‘ values. After evaluating all these parameters, the lowest energy was only observed in the ferromagnetic process due to double-cell optimizations and the minimum energy value showed that these compounds are all stable lowest energy levels in the ferromagnetic and highest energy levels in the para-magnetic and anti-ferromagnetic phases. It is therefore observed that all the compounds of XNNi3 are the stability of the ferromagnetic ground state as shown in Table 3. In addition, constancy of XNNi3 compounds was also study adapted using the energy gap formula.
The negative result of energy differences results from this energy differential equation. Ferro-magnetic effects are negative, for example, and this energy shifts are positive for anti-ferromagnetic applications. Our results show a negative change in energy for each three product, which is another ferromagnetic stability conformation. Table 4.3 also provides these energy differences for every compound. Ferro-magnetically, anti-ferromagnetically and Para-magnetically, the whole combined optimization curves are shown in fig. 4.15.
In Table 4, the total local magnetic moment of N is given in XNNi3, where (X= Sn, Cu, Mg) is 0.069675 μB, 1.62198 μB and 0.151485 μB. The magnetic properties of XNi3 are determined in order to further analyze local and interstitial magnetic period. This is almost the same magnetic moment and all magnetic moment positive values prove they are similar to the interstitial magnetic moment. Tabulary further notes that total magnetic moments for SnNNi3, CuNNi3 and MgNNi3 respectively suggest that these compounds are ferro-magnetic metals and are stated in. Total magnetic moment non-integer quantities. GGA and GGA+U are measured for contrast. This cannot be said as the tunneling of the impurities turn into the closest atoms. The p-d hybridization decreases from free spatial charge the whole magnetic moments of the X-atoms and generates a little magnetic position on the N and NI nonmagnetic locations. We see that when we use GGA+U, magnetic moments of X-ion increase as N and Ni magnets decrease. The magnetic properties of these substances have also been analyzed in the paramagnetic, ferromagnetic and anti-paramagnetic configuration of the dual-cell structure using the state equation of Birch Murnaghan. The double exchange takes place in SnNNi3, CuNNi3, and MgNNi3 is due to N+4-Ni-2-N+3-N+4-Ni-2-N+3 making them ferro-magnetic. Stable status of XNNi3compounds is correlated with ground state energy in three states as observed in Table 4 also by means of optimization. The energy differentiation of the same table in energy as ∆E=EFM-EAFM negative values for all compounds appear in the same table, which shows that each of the compounds has a lowest energy level in the ferromagnetic phase. Figure 4.15 shows how these compounds optimize their terrestrial energy plots.
Additional analysis of the magnetic features of XNNi3 with complete, local and interstitial magnetic duration measured in Table 4.3. XNNi3 (X= Sn, Cu, Mg) combines magnetic moments with X (rare earth) transition metals. XNNi3’s local magnetic moment(x= Sn, Cu, Mg) is 1.62198, 0.15148, 0.069675, GGA is 1.60797, 0.0148 and GGA+U is 0.05394. The higher value of Sn’s magnetic moment reveals that SnNNi3‘s magnetic activity is greater than CuNNi3 and MgNi3. Magnet momentum X is 1.02578μB, 0.1907595μB, 0.0000001μB, GGA and 1.01769μB, 1.980475μB, 0.18935μB, and 2.039615μB, GGA+U, in the SnNNi3, CuNNi3 and MgNNi3 magnetic moment.
DFT based on the GGA and GGA+U potential FP-LAPW process is examined using various characteristics, Such as XNNi3 Cubic antiperovskite structural, electrical, elastic and magnetic Properties (X = Sn, Cu, mg). The structure, the mechanical, the electrical and the magnetic properties are measured using a single and double cell optimization. The structural and elastic parameters were designed to be a near alignment with the theoretical work of experiment and previous work. Applied stress for evaluating the effect of elastic properties elastic constants like C11, C12 and C44 were applied. Such constants are important to inform about the rigidity and stability of the substance and all substances are assumed to be ductile in nature. Analysis of electronic band structures and DOS with electronic characteristics, electron charge density plans will help to tell the bonding existence of the solids the, SnNNi3, CuNNi3 and MgNNi3, metallic in nature, is inferred as a corresponding implementation. The electron density of these compounds is determined, however with an ionic bond between N and Ni, while the bond between N and Ni is weak. Further research into XNNi3‘s magnetic properties with measured complete, local and interstitial magnetic moment Type magnetic properties and ground state energies were observed to also be stable in ferromagnetic phase in all compounds.