A first-principles study of the physical properties and secondary electron emission of 4d and 5d FCC metal surfaces with and without a vacancy defect

In this study we have introduced a vacancy defect to the 100, 110, 111 surfaces of the 4d and 5d FCC metals to understand the impact the defect will have on their physical properties and secondary electron emission. We have used density functional theory (DFT) to calculate the formation energy (FE), the work function (WF), and the dielectric constant for each metal surface. To ensure accuracy, the calculations were performed using both the local density approximation (LDA) and the generalized gradient approximation (GGA) exchange correlation functionals. For all the FCC metals we have identified the following trend for the vacancy FE and the WF: φ₁₁₁ > φ₁₀₀ > φ₁₁₀ for surfaces with and without a vacancy. We have also calculated the Q-factor for each of the metals allowing for predictions to be made about the secondary electron yield expected by each metal, including which metal would be best for vacuum or near-vacuum devices.