Electronic, magnetic, and optical properties of bulk and (1 1 1)-surfaces of CoMnZnSi quaternary Heusler alloy

The structural stability, electronic structure, and magnetic and optical properties of CoMnZnSi quaternary Heusler alloy (QHA) in the bulk and (1 1 1)-slab forms have been investigated by performing density functional theory (DFT) calculations. Formation and cohesive energies, and elastic constants confirm that the bulk CoMnZnSi is chemically and mechanically stable at an equilibrium lattice parameter of 5.81 Å. The calculated elastic constants also indicate that this QHA has ductile and anisotropic features. We investigate and discuss the bonding behavior from charge density distribution and density of states. These calculations in the bulk phase show a perfect half-metallic behavior with an integer value of magnetic moment (4 µB) and a large spin-flip gap of 0.39 eV. On the other hand, the Co (1 1 1) and Si (1 1 1)-slabs exhibit semi-metallic nature at the Fermi level. These results indicate that CoMnZnSi qualifies for spintronic applications. In the bulk and Co (1 1 1), Zn (1 1 1), and Si (1 1 1)-surfaces, the magnetic moment of Co and Mn atoms are ferromagnetically aligned, while the ferrimagnetic alignment of Co with Mn has been found in Mn (1 1 1)-surface. We also investigate the optimal conductivity, dielectric functions, reflectivity, absorption coefficient, refractive index, and loss function to understand the underlying optical properties of this alloy.This is a manuscript of an article published as Paudel, Ramesh, Jing-Chuan Zhu, Moaid K. Hussain, Mohammed Batouche, Muhammad Waqas Qureshi, and Durga Paudyal. "Electronic, magnetic, and optical properties of bulk and (1 1 1)-surfaces of CoMnZnSi quaternary Heusler alloy." Journal of Magnetism and Magnetic Materials 539 (2021): 168425. DOI: 10.1016/j.jmmm.2021.168425. Copyright 2021 Elsevier B.V. DOE Contract Number(s): AC02-07CH11358