Using DFT to Simulate the Band Structure and Density of States of Crystalline Materials
23 Aug 2017 | Teaching Materials | Contributor(s): André Schleife, Materials Science and Engineering at Illinois
In this activity, DFT is used to simulate the band structure and density of states of several crystalline semiconductors. Users are instructed in how to use the Bilbao Crystallographic Server to select a path through the Brillouin zone for each structure. This activity is adapted from an...
Using DFT to Predict the Equilibrium Lattice Parameter and Bulk Modulus of Crystalline Materials
This activity guides users through the use of DFT calculations with Quantum ESPRESSO in nanoHUB to calculate the total energy of a crystal structure. By varying the volume of the structure, and calculating the associated energies, the equilibirum structure can be found. Users are...
Comparing the Operation of p-i-n vs. p-n Junction Diodes Using PN Junction Lab in ABACUS
In this activity, students use the PN Junction Lab simulation tool in ABACUS on nanoHUB to simulate different p-i-n or p-n diode structures. Plots of hole concentration and electric field as a function of position, along with the gand structure with and without applied bias, will be...
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