Half-metallicity in new Heusler alloys Mn₂ScZ (Z = Si, Ge, Sn)

Abstract

Study of half-metallicity has been performed in a new series of Mn2ScZ (Z = Si, Ge and Sn) full Heusler alloys using density functional theory with the calculation and implementation of a Hubbard correction term (U).

First‐principles investigations on the ground‐state bulk properties and lattice constant dependent half‐metallic ferrimagnetism of Mn2NbSi full‐Heusler compound

“…Thus, the compound is a near half‐metallic ferrimagnet, which is consistent with the obtained result in Ghosh and Ghosh [20]. Besides, these values obtained in the present study are also compared with those of other full‐Heusler compounds in literatures [15, 32, 33].…”

“…The calculated Poisson's ratio agrees with the result of the B H / G H ratio. The present elastic moduli are compared with those of other full‐Heusler compounds in literatures [15, 32, 33]. The computed values of B , G and E for Mn 2 NbSi are comparable to those for Mn 2 MoAl [15], but larger than those for Mn 2 ScSi, Mn 2 ScGe, Mn 2 ScSn, Mn 2 ZrSi and Mn 2 ZrGe [32, 33].…”

“…The present elastic moduli are compared with those of other full‐Heusler compounds in literatures [15, 32, 33]. The computed values of B , G and E for Mn 2 NbSi are comparable to those for Mn 2 MoAl [15], but larger than those for Mn 2 ScSi, Mn 2 ScGe, Mn 2 ScSn, Mn 2 ZrSi and Mn 2 ZrGe [32, 33]. The computed values of ν and B / G for Mn 2 NbSi are also comparable to those for Mn 2 MoAl [15], but smaller than those for Mn 2 ScSi, Mn 2 ScGe, Mn 2 ScSn, Mn 2 ZrSi and Mn 2 ZrGe [32, 33].…”

“…From Table 2, one can also see that the ( C 12 − C 44 ) has a positive value, indicating that the bonding of the compound exhibits metallic character, thereby leading to its ductility. Also, the present elastic coefficients are compared with those of other full‐Heusler compounds in literatures [15, 32, 33]. For the independent elastic constants, the computed values of Mn 2 NbSi are comparable to those of Mn 2 MoAl [15].…”

“…Clearly, these factors of the Mn 2 NbSi compound have relatively small values, showing its weak anisotropy. The present results of these factors are compared with those of other full‐Heusler compounds in literatures [15, 32, 33]. Obviously, the computed A value of Mn 2 NbSi are smaller than those of Mn 2 MoAl, Mn 2 ScSi, Mn 2 ScGe, Mn 2 ScSn, Mn 2 ZrSi and Mn 2 ZrGe, indicating that Mn 2 NbSi exhibits weaker shear anisotropy than other compounds [15, 32, 33].…”