Electronic, Structural, Mechanical, and Thermodynamic Properties of CoYSb (Y = Cr, Mo, W) Half-Heusler Compounds as Potential Spintronic Materials

Abstract

We used density functional theory (DFT) calculations to investigate the structural, electronic, magnetic, mechanical, and thermodynamic properties of CoYSb (Y = Cr, Mo and W) compounds. These are XYZ type half-Heusler alloys, which also exist in the face centred cubic MgAgAs-type structure and conform to F4¯3m space group. We computed these properties in three different atomic arrangements known as Type-I, Type-II, and Type-III phases. In all these phases, the alloys were found to be in the ferromagnetic state. Furthermore, the calculated electronic band structure and the total electronic density of states indicated a metallic behavior in CoWSb, nearly half-metallic behavior in CoMoSb, and half-metallic behavior in CoCrSb, with a minority-spin band gap of 0.81 eV. Furthermore, the calculated mechanical properties predicted an anisotropic behavior of these alloys in their stable phase. Finally, due to its high Debye temperature value, CoCrSb shows stronger covalent bonding than CoMoSb and CoWSb, respectively.

Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Topological Semi-Metal HfIrAs from First-Principles Calculations

“…The HfIrAs structure is optimized using converged energy cutoff and k-point values. The optimized lattice parameter used for this work was obtained by calculating the total energy at different values of lattice parameters chosen around the lattice parameters from the studies [11,[25][26][27][28][29][30][31][32][33]. Furthermore, the total energy-lattice parameters relationship was fitted to the Birch-Murnaghan third-order equation of state to obtain the equilibrium lattice constant.…”

“…In HH compounds, the atoms on Wyckoff positions 4a (0, 0, 0) and 4b (0.5, 0.5, 0.5) form the ionic NaCl-type substructure, and the atoms on 4a and 4c build the covalent ZnS-type substructure [21][22][23][24]. HH compounds with valence electron counts (VEC) of 8 and 18 electrons are semiconductors and semimetals, respectively [11,[25][26][27][28][29][30][31][32][33]. HH compounds with 8 or 18 VEC are high-performance thermoelectric materials with stable structures in the temperature range of 0-1000 K. In recent times, tremendous simulation work on energy production has focused on the properties of HH compounds.…”

First-Principles Calculations of the Phonon, Mechanical and Thermoelectric Properties of Half-Heusler Alloy VIrSi Alloys

“…The wide family of Heusler alloys, which Fritz Heusler initially described in 1903, has qualities that can be altered to suit technological applications in numerous fields of science and engineering research. A prominent member of this family is the half-Heusler (HH) alloys [6]. These half-Heusler alloys typically have some distinctive qualities that set them apart from other kinds of Heusler alloys.…”

Computational study of structural stability, elastic, electronic, magnetic and thermodynamic properties of the Rh2-based full-Heusler compounds: Rh2MnZ (Z = Sn, Pb, Tl) by FP-LAPW method

“…Full-Heusler compounds have recently attracted a strong attention for their relatively high Curie temperature and large magnetic moment [1][2][3][4][5][6][7][8][9], and for their useful applications as ferromagnetic shape memory alloys [10][11][12], spintronic devices [13] and magnetic actuator [14]. Amongst the full-Heusler alloys, the Rh containing compounds, which have recently investigated by many theoretical and experimental researchers [15][16][17][18][19][20][21][22][23][24][25][26][27][28] to determine different properties, was firstly studied by Suits [29] to investigate the magnetic and structural properties for ferromagnetic compounds of the form Rh 2 MnX where X is Al, Ga, In, Tl, Sn, Pb, and Sb.…”