Largest Magnetic Moments in the Half-Heusler Alloys XCrZ (X = Li, K, Rb, Cs; Z = S, Se, Te): A First-Principles Study

Abstract

Abstract:A recent theoretical work indicates that intermetallic materials LiMnZ (Z = N, P) with a half-Heusler structure exhibit half-metallic (HM) behaviors at their strained lattice constants, and the magnetic moments of these alloys are expected to reach as high as 5 µ B per formula unit. (Damewood et al. Phys. Rev. B 2015, 91, 064409). This work inspired us to find new Heusler-based half-metals with the largest magnetic moment. With the help of the first-principles calculation, we reveal that XCrZ (X = K, Rb, Cs; Z = S, Se, Te) alloys show a robust, half-metallic nature with a large magnetic moment of 5 µ B at their equilibrium and strained lattice constants in their most stable phases, while the excellent HM nature of LiCrZ (Z = S, Se, Te) alloys can be observed in one of their metastable phases. Moreover, the effects of uniform strain in LiCrZ (Z = S, Se, Te) alloys in type II arrangement have also been discussed.

Electronic, Magnetic, Half-Metallic, and Mechanical Properties of a New Equiatomic Quaternary Heusler Compound YRhTiGe: A First-Principles Study

“…The history of Heusler compounds can be traced back to 1903 [ 9 ]. Normally, Heusler compounds can be divided into three types: The ternary Heusler materials XYZ [ 10 , 11 , 12 , 13 ], the full-Heusler materials X 2 YZ [ 14 , 15 , 16 ], and the equiatomic quaternary Heusler (EQH) materials XYMZ [ 17 , 18 , 19 , 20 ], where X, Y, M are transition-metal elements. By replacing an X with M, the Heusler system can be changed from full-Heusler to EQH.…”

Robust Spin-Gapless Behavior in the Newly Discovered Half Heusler Compound MnPK

“…In general, for the half Heusler compound, it has the generic formula of XYZ [36,37,38,39,40], where X and Y are two different transition metal elements and Z is a main group element. Its crystal structure adopts the non-centrosymmetric C1 b arrangement (normalFtrue4¯3normalM, No.…”

L21 and XA Ordering Competition in Hafnium-Based Full-Heusler Alloys Hf2VZ (Z = Al, Ga, In, Tl, Si, Ge, Sn, Pb)

“…Moreover, from the obtained total DOS, we calculated the spin polarization ( p ) at Fermi energy of XA and L2 1 types Hf 2 VZ. The spin polarization p (%) that can be defined as the ratio of the difference to sum of the DOS values of spin up and spin down version at the Fermi-level [ 13 , 16 ], represented by mathematical formulation as a percent; where the n ↑ ( E f ) and n ↓ ( E f ) stand for the spin-dependent DOS around the Fermi level. The results have been given in Table 3 , we can see that the p of XA-type Hf 2 VZ are quite high (>88%), even some alloys (such as Hf 2 VAl) have completely spin polarization (100%).…”

“…Heusler alloys are a noticeable class of intermetallic materials that represent as usual by the formula X 2 YZ (often called full-Heusler) [ 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 , 14 , 15 ] or XYZ (usually named as half-Heusler) [ 16 ], where X, Y are transition-metal-element atoms and Z is a main group element. The structure of full-Heusler alloys consists of four interpenetrating fcc lattices with four equidistant sites as basis along the diagonal of the unit cell.…”

“…To the best of our knowledge, SPR has been applied extensively in the theoretical design of full-Heusler alloys and in predictions of their electronic, magnetic, and transport behavior. Some XA-type full-Heusler alloys, Mn 2 CoAl [ 16 ], Ti 2 MnAl [ 17 ], and Ti 2 CoSi [ 18 ], were predicted to be novel spin-gapless semiconductors (SGSs) [ 19 , 20 ]. Furthermore, lots of XA-type full-Heusler alloys, Sc 2 -, V 2 -, Cr 2 -, Mn 2 -, Ti 2 -, Zr 2 -, and even Hf 2 -based alloys, were revealed to be excellent half-metallic materials (HMMs) [ 21 ].…”