Theoretical/condensed Matter Physics
Lecturer I
Physics
At the Physics department office
Appointment on Visitation important
Topic: Application Of Density Functional Theory(DFT)
Description:
First-principles Computation of Structural, Elastic, Electronic, Optical, Lattice Dynamics and Thermoelectric Properties of Semiconductor Alloys and Compounds Using Density Functional Theory ( DFT ).
# | Certificate | School | Year |
---|---|---|---|
1. | Ph.D (Theoretical/Computational Condensed Matter Physics) | Federal University of Agriculture Abeokuta | 2016 |
First-Principle Calculation of Semiconductor Compounds.
Simulation of FCC structure of HfIrAs is carried out by using DFT within Generalize Gradient Approximation to the exchange-correlation(XC)
funtional, with Perdew-Burke-Ernzerhof(PBE) parameterisation flavour
for solids(PBEsol) as implemented in the quantum ESPRESSO package. The optimized energy cut-off of 60Ry is used in this calculation to ex-
pand the plane wave. The Brillouin zone (BZ) integration was carried out by tetrahedron method over a special k-points mesh of 10x10x10 using the standard technique of Monkhorst and Pack. The atomic arrangement
of HfIrAs on Wyckoff’s positions are, Hf is located at (0.50, 0.50, 0.50), Ir is located at (0.25, 0.25, 0.25), As is located at (0.00, 0.00, 0.00) while the position (0.75, 0.75, 0.75) is vacant. The system geometry was relaxed By Broyden-Fletcher-Goldfarb-Shanno(BFGS) algorithm and various values of lattice parameters were minimised with respect to ground state total energy of the system. The optimised equilibrium lattice parameter was obtained.The phonon dispersion is obtained from the dynamic matrix at q-points of 4x4x4 grid in the first BZ. The thermoelectric properties of this compound are obtained by solving semi-classical Boltzmann transport equation with constant relaxation approximation as implemented in the BoltzTraP code. Semi-classical Boltzmann theory equations are solved to obtain energy, carrier concentration, temperature, Seebeck’s coefficient, electrical conductivity, thermal conductivity, power factor, and dimensionless figure of merit.
BAMGBOSE MUYIWA is a Lecturer I at the Department of Physics
BAMGBOSE has a Ph.D in Theoretical/Computational Condensed Matter Physics from Federal University of Agriculture Abeokuta