Electronic and mechanical properties of half-metallic half-Heusler compounds CoCrZ (Z = S, Se, and Te)**Project supported by the National Natural Science Foundation of China (Grant Nos. 11647133 and 11674113), the Natural Science Foundation of Hubei Province, China (Grant Nos. 2017CFB740 and 2014CFB631), the Scientific Research Items Foundation of Hubei Educational Committee, China (Grant Nos. Q20141802, Q20161803, B2016091, and D20171803), and

Abstract

The electronic structures, magnetic properties, half-metallicity, and mechanical properties of half-Heulser compounds CoCrZ (Z = S, Se, and Te) were investigated using first-principles calculations within generalized gradient approximation based on the density function theory. The half-Heusler compounds show half-metallic properties with a half-metallic gap of 0.15 eV for CoCrS, 0.10 eV for CoCrSe, and 0.31 eV for CoCrTe at equilibrium lattice constant, respectively. The total magnetic moments are per formula unit, which agrees well with the Slater–Pauling rule. The half-metallicity, elastic constants, bulk modulus, shear modulus, Pough’s ratio, Frantesvich ratio, Young’s modulus, Poisson’s ratio, and Debye temperature at equilibrium lattice constant and versus lattice constants are reported for the first time. The results indicate that the half-Heulser compounds CoCrZ (Z = S, Se, and Te) maintain the perfect half-metallic and mechanical stability within the lattice constants range of 5.18–5.43 Å for CoCrS, 5.09–5.61 Å for CoCrSe, and 5.17–6.42 Å for CoCrTe, respectively.