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NiZn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ni–Zn bond lengths are 2.50 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.
NiZn is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ni is bonded to four equivalent Zn atoms to form corner-sharing NiZn4 tetrahedra. All Ni–Zn bond lengths are 2.31 Å. Zn is bonded to four equivalent Ni atoms to form corner-sharing ZnNi4 tetrahedra.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Eu2(NiZn)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 6-coordinate geometry to six Ni and twelve Zn atoms. There are four shorter (3.06 Å) and two longer (3.07 Å) Eu–Ni bond lengths. All Eu–Zn bond lengths are 3.33 Å. In the second Eu site, Eu is bonded in a 6-coordinate geometry to ten Ni and eight equivalent Zn atoms. There are a spread of Eu–Ni bond distances ranging from 3.01–3.33 Å. All Eu–Zn bond lengths are 3.26 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three Eu, two equivalent Ni, and four equivalent Zn atoms. Both Ni–Ni bond lengths are 2.46 Å. All Ni–Zn bond lengths are 2.51 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Eu and six Zn atoms. There are two shorter (2.50 Å) and four longer (2.54 Å) Ni–Zn bond lengths. In the third Ni site, Ni is bonded to four equivalent Eu, four equivalent Ni, and four equivalent Zn atoms to form distorted NiEu4Zn4Ni4 cuboctahedra that share corners with four equivalent NiEu4Zn4Ni4 cuboctahedra, corners with twelve ZnEu4Zn4Ni4 cuboctahedra, edges with two equivalent NiEu4Zn4Ni4 cuboctahedra, edges with eight equivalent ZnEu4Zn3Ni5 cuboctahedra, faces with two equivalent NiEu4Zn4Ni4 cuboctahedra, and faces with eight equivalent ZnEu4Zn3Ni5 cuboctahedra. All Ni–Zn bond lengths are 2.56 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Eu, four equivalent Ni, and four equivalent Zn atoms to form distorted ZnEu4Zn4Ni4 cuboctahedra that share corners with four equivalent NiEu4Zn4Ni4 cuboctahedra, corners with twelve ZnEu4Zn3Ni5 cuboctahedra, edges with ten ZnEu4Zn4Ni4 cuboctahedra, and faces with ten ZnEu4Zn4Ni4 cuboctahedra. All Zn–Zn bond lengths are 2.68 Å. In the second Zn site, Zn is bonded to four Eu, five Ni, and three Zn atoms to form distorted ZnEu4Zn3Ni5 cuboctahedra that share corners with two equivalent NiEu4Zn4Ni4 cuboctahedra, corners with fourteen ZnEu4Zn4Ni4 cuboctahedra, edges with two equivalent NiEu4Zn4Ni4 cuboctahedra, edges with eight ZnEu4Zn4Ni4 cuboctahedra, faces with two equivalent NiEu4Zn4Ni4 cuboctahedra, and faces with eight ZnEu4Zn4Ni4 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.70 Å) Zn–Zn bond lengths.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Spintronics is the fast growing field that will play a key role in optimizing power consumption, memory, and processing capabilities of nanoelectronic devices. Heusler alloys are potential candidates for application in spintronics due to their room temperature (RT) half-metallicity, high Curie temperature, low lattice mismatch with most substrates, and strong control on electronic density of states at Fermi level. In this work, we investigate the effect of substitutional doping and disorder on the half-metallicity, phase stability, and magnetism of Heusler alloys using density functional theory methods. Our study shows that electronic and magnetic properties of half/full-Heusler alloys can be tuned by changing electron-count through controlled variation of chemical compositions of alloying elements. We provide a detailed discussion on the effect of substitutional doping and disorder on the tunability of half-metallic nature of Co 2 MnX and NiMnX based Heusler alloys, where X represents group 13–16 and period 3–6 elements of the periodic table. Based on the idea of electron count and disorder, we predicted a possible existence of thermodynamically stable half-metallic multicomponent bismuthides, for example, (CuNi 3 )Mn 4 Bi 4 and (ZnNi 7 )Mn 8 Bi 8 , through substitution doping at Ni site by specific Cu and Zn composition in half-Heusler NiMnBi. We believe that the design guide based on electron-counts presented for half-metals will play a key role in electronic-structure engineering of novel Heusler alloys for spintronic application, which will accelerate the development and synthesis of novel materials.