ABINIT: Overview and focus on selected capabilities
ABSTRACT ABINIT is probably the first electronic-structure package to have been released
under an open-source license about 20 years ago. It implements density functional theory …
under an open-source license about 20 years ago. It implements density functional theory …
Recent developments in the ABINIT software package
ABINIT is a package whose main program allows one to find the total energy, charge
density, electronic structure and many other properties of systems made of electrons and …
density, electronic structure and many other properties of systems made of electrons and …
Defect identification in semiconductors with positron annihilation:<? format?> Experiment and theory
F Tuomisto, I Makkonen - Reviews of Modern Physics, 2013 - APS
Positron annihilation spectroscopy is particularly suitable for studying vacancy-type
defects<? format?> in semiconductors. Combining state-of-the-art experimental and …
defects<? format?> in semiconductors. Combining state-of-the-art experimental and …
DFT+ U investigation of charged point defects and clusters in UO2
We present a physically justified formalism for the calculation of point defects and cluster
formation energies in UO 2. The accessible ranges of chemical potentials of the two …
formation energies in UO 2. The accessible ranges of chemical potentials of the two …
Improved generalized gradient approximation for positron states in solids
J Kuriplach, B Barbiellini - Physical Review B, 2014 - APS
Several first-principles calculations of positron-annihilation characteristics in solids have
added gradient corrections to the local-density approximation within the theory by Arponen …
added gradient corrections to the local-density approximation within the theory by Arponen …
Two-component density functional theory within the projector augmented-wave approach: Accurate and self-consistent computations of positron lifetimes and …
Many techniques have been developed in the past in order to compute positron lifetimes in
materials from first principles. However, there is still a lack of a fast and accurate self …
materials from first principles. However, there is still a lack of a fast and accurate self …
Coupled experimental and investigation of positron lifetimes in
We performed positron annihilation spectroscopy measurements on uranium dioxide
irradiated with 45 MeV α particles. The positron lifetime was measured as a function of the …
irradiated with 45 MeV α particles. The positron lifetime was measured as a function of the …
Short positron lifetime at vacancies observed in electron-irradiated tungsten: Experiments and first-principles calculations
A Yabuuchi, M Tanaka, A Kinomura - Journal of Nuclear Materials, 2020 - Elsevier
A positron lifetime component of~ 170 ps has been reported for irradiated tungsten (W) in
some studies. This value is considerably shorter than that calculated for isolated …
some studies. This value is considerably shorter than that calculated for isolated …
Positron annihilation spectroscopy investigation of vacancy defects in neutron-irradiated -SiC
Positron annihilation spectroscopy characterization results for neutron-irradiated 3 C-SiC
are described here, with a specific focus on explaining the size and character of vacancy …
are described here, with a specific focus on explaining the size and character of vacancy …
[HTML][HTML] Positron annihilation spectroscopy guided by two-component density functional theory calculations distinguishes irradiation-induced vacancy type in 4H-SiC
J Li, J Sun, Y Tian, W Zhang, H Chang… - Journal of Applied …, 2024 - pubs.aip.org
Based on two-component density functional theory integrated with the projector augmented-
wave basis and incorporating both calculated and experimental data from Positron …
wave basis and incorporating both calculated and experimental data from Positron …