1. Electronic and Mechanical Materials Properties from DFT Calculations
Usama Kamran1, David Guzman2, Alejandro Strachan2
1School of Electrical and Computer Engineering, Purdue University
2School of Materials Engineering, Purdue University
Background
Electronic Band Structure & Density of States
Advanced Options
Density Functional Theory
Quantum mechanical description of the interactions between electrons and atomic nuclei
Has predictive power of materials properties (electronic, mechanical, optical)
Accuracy vs. Efficiency
DFT codes are not intuitive to use
Quantum ESPRESSO input fully customizable from GUI
GaAs
Can be computed for any crystal
Supports arbitrary paths along high symmetry points in BZ
Total DOS for any system (crystals/glasses)
Automatically computed on a denser k-mesh for better accuracy
DFT For Everyone
In the classroom: teaching aid for all levels of education
In research: novice to expert users
Equation of State
Automatic volumetric scan for any crystal structure
Murnaghan and parabolic EoS
Ability to compute and visualize band structure and DOS for the different volumes as a sequence
Compatible with PUQ
TiC
Pseudopotentials: Norm conserving and Ultrasoft
X-C: LDA-PZ and GGA-PBE
Optical Properties
Future Work
SiO2
Implementation GW corrections (pw4gww.x and gww.x)
Büttiker-Landauer transport (pwcond.x)
Ionic contribution to dielectric function
Acknowlegments
DFT Engine
NCN for providing the computational resources to run the tool.
The HUBzero team for technical support
Electronic contribution to the dielectric function for any material
Refractive index, extinction coefficient, and absorption coefficient resolved in x, y, z
References
P. Giannozzi et. al., J. Phys.: Condens. Matter (2009)
A. Strachan, NanoHUB-U: From Atoms to Materials – Predictive Theory and Simulations, online course.