| Sumario: | Using first principles calculations, which were conducted within the framework of Density Functional Theory (DFT) and General Gradient Approximation (GGA), which were implemented using the WIEN2k code program, in order to calculate the structural, electronic, magnetic, and optical properties of the KCrS compound. The results show that the compound achieves the property of half-metal at the equilibrium constant (6.63), where it behaves like a metal in the spin up channel while it behaves like a semiconductor in the spin down channel. The total magnetic moment of KCrS is 5, and the energy gap of this compound is (3,29). In addition, the compound showed distinctive optical properties, which makes it a strong choice for optical and optoelectronic uses. High reflection of light appears in UV, and this is important in laser technology and stimulated emission.
|
|---|