Mr. Ran Denon – M.Sc. Candidate
28/06/2026
אודיטוריום ע"ש דויד וואנג, בניין מידן, קומה 3
13:30
Using ab-initio simulations to calculate properties of large or long-range defects is nothing trivial. It usually requires the expansion of the simulated unit cell until the defect is no longer felt in the cell’s boundary. This, in turn, makes simulating such defects and calculating their properties much more computationally expensive, which costs time efficiency, accuracy or both.
One method for calculating a material’s conductivity is through Non-Equilibrium Green’s Function (NEGF) formalism. This method can be used to calculate the electron transmission function through a material using information about its electronic states. While this method had been used previously to study the effects of defects on the conductivity of a material with input from Density Functional Theory (DFT) calculations of large defected cells, the simulation’s efficiency heavily suffers in the presence of such defects.
In this study, we use DFT calculations alongside NEGF simulations to incorporate voids as means to predict the electrical properties of materials as a function of their porosity. Multiple models were developed to simulate the wire with missing unit cells in different concentrations and arrangements.
The results were compared with theoretical equations as well as real experimentation on Ti metal to assess the viability of our models. The novelty of this method opens the door for simulation of large defects without the need to simulate larger unit cells, making the calculations much more efficient.
Also, we are expanding the formalism to see exactly how the inclusion of voids affect the transmission.