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MATERIALS ENGINEERING
“First-principles Approach to Model Point Defects in Materials and Predict their Corresponding Thermodynamic Transition States”
By
Saswat Mishra
Purdue MSE Preliminary Exam
Advisor: Professor Alejandro Strachan
ABSTRACT
Defects
are ubiquitous
in materials
and affect
their physical,
structural, chemical,
and electrical properties.
It is
difficult to
detect electronic
states far
from the
band edge
experimentally, and hence
a few
defect levels
are challenging
to characterize.
First-principles study
of defects
can provide crucial
insight into
the position
of
these electronic
trap states
by complimenting experimentally
observed states. However,
the potential
of a charged
system under periodic boundary
conditions diverges.
Various techniques
have been
suggested to
model charged
defects using density
functional theory
(DFT), which
use approximations
to determine
the energy.
These approximations introduce
spurious effects
and taint
the result,
which can
be corrected
using various schemes.
This work
aims to
compare two
such correction
schemes applied
to a
simple Silicon vacancy
system and
comment upon
the predictability
of the
approaches.
Date: Thursday, December 12, 2019
Time: 9:00 A.M.
Place: ARMS 1103