The most widely used method that is based on quantum mechanical first principles or ab

initio for calculation of defects properties is density functional theory (DFT). DFT utilizes the
exchange correlation potential (a functional of electron density) to replace the explicit manybody electron interaction with quasi particles. DFT calculations employ various approximate
functional, either based on a model system or an empirical fit. The most commonly used
functionals are based on diffusion Monte Carlo (DMC) simulations for the uniform electron
gas at different densities, e.g., the local density approximation (LDA) and gradient
expansions, e.g., the generalized gradient approximation (GGA). Another class of
functionals, called hybrid functionals, include a fraction of exact exchange to improve their
accuracy. Quasiparticle methods such as the GW approximation reduce the self-interaction
error in DFT and are expected to improve the accuracy of the interstitial formation energies.
Quantum Monte Carlo (QMC) methods provide an alternative to DFT and a benchmark for
defect formation energies.
Many-body perturbation theory (MBPT) offers an approach for obtaining quasiparticle (QP)
energies in solids which is controlled and amenable to systematic improvement. However, the
cost of such calculations is generally higher than that of their DFT counterparts.
By application of first principle calculation, the formation and ionization of possible defects
under different growth conditions can be calculated. Eventually, PL emission can be
understood by calculating electronic structure, band structures and bonding properties of both
ground and excited states by utilizing hybrid density functional methods. First, a 3-D
structure of the material can be constructed using basic building block depending upon the
space group and symmetry. Vibrational analysis for both models in their equilibrium
configurations is made to ensure that there are no imaginary frequencies corresponding to the
saddle points on the potential energy surface. Then, a series of calculations is carried out on
each different electronic state in order to determine electronic structure and the specific
atomic states which make up their corresponding energies. This information can be used to
understand the transitions associated with PL emission behavior.
[A theoretical study on the photoluminescence of SrTiO3]
The first-principles pseudopotential method was used with the LDA for exchange-correlation
interaction. Norm-conserving nonlocal pseudopotentials of Si valence electrons were
constructed using the results of all-electron atomic structure calculations. A plane wave basis
set, with a cut off energy of 90 eV (6.61 Ryd, 2517-13,613 plane waves), was employed and
the supercell method was used to treat clusters in the band calculation scheme. Atomic
coordinates in the clusters were determined by quarrying spherically from the silicon
diamond structure and the surface dangling bonds (DB) were terminated by hydrogen atoms.
The SiH3 species were avoided by removing such Si atoms. The radiative lifetime of the
transition between the band-edge orbitals, the highest occupied molecular orbital (HOMO)
and the lowest unoccupied molecular orbital (LUMO), was calculated to investigate
luminescent ability.
[First Principles Calculation of the Optical Properties and Stability of Hydrogenated Silicon
Clusters]

Our calculations are based on density functional theory within the local density
approximation, as implemented in the VASP code. The electron-ion interactions are
described by ultra-soft pseudopotentials. The valence wave functions are expanded in a
plane-wave basis with a cut off energy of 300 eV. Calculations were performed using both 64
and 216-atom supercells.
[A New Mechanism for Non-Radiative Recombination at Light-Induced Boron-Oxygen
Complexes in Silicon]
The present work reports on a multi-scale modelling approach to the problem, combining
state-of-the-art device modelling with a first-principles density functional theory (DFT) based
description of the defect properties. It is meant as a proof-of-concept for extracting NMP
parameters for device modelling from DFT and also serves as a benchmark for
computationally less expensive approximations. This work builds on our previous
investigations of the vibrational coupling in hole capture transitions at oxide defects. It closes
the gap between atomic level calculations and semiconductor device modelling by directly
employing DFT calculated line-shape functions in an open boundary quantum mechanical
device simulation.
[A multi scale modelling approach to non-radiative multi phonon transitions at oxide defects
in MOS structures]
In this Letter, we investigate the chemical bonding as well as structural, electronic and optical
properties of cubic CsPbF3 using density functional theory (DFT). In the present calculations
we have used the full potential linearized augmented plane-wave (FPLAPW) method within
the Wu-Cohen generalized gradient approximation (GGA) as implemented in the wien2k
code to solve the Kohn-Sham equations for CsPbF3. In the full potential scheme the unit cell
of the crystal is partitioned into two different regions: (1) atomic spheres, (2) interstitial
region (outside the atomic spheres). For the wave function in the interstitial region the plane
wave cut-of value of Kmax = 9/T is chosen. For the k-pace integration in the irreducible
Brillouin zone (IBZ); modified tetrahedron method with 35 points is used to obtain selfconsistency. The calculations of the optoelectronic properties are carried out by using a
denser mesh of 2300 points in the IBZ.
[Structural and Optoelectronic Properties of Cubic CsPbF3 for Novel Applications]