DefAP: A Python code for the analysis of point defects in crystalline solids

High-Temperature Intrinsic Defect Chemistry of Li8PbO6 Ceramic Breeding Material

“…Final calculations of the defect concentrations at a given temperature and oxygen partial pressure can be obtained by determining the Fermi energy that achieves charge neutrality according to eq . The Fermi level is determined using a linear bisection approach in the Defect Analysis Package (DefAP) …”

“…The Fermi level is determined using a linear bisection approach in the Defect Analysis Package (DefAP). 34 ■ RESULTS AND DISCUSSION Defect Formation Energies. In the following subsection, we examine defect formation energies under Li 2 O-rich conditions with an oxygen partial pressure of 0.2 atm at 1000 K. Defect formation energies for all possible intrinsic point defects and their respective charge states at the valence band maximum have been included in Table 2.…”

doped: Python toolkit for robust and repeatable charged defect supercell calculations

“…Given this importance of defect simulations and the complexity of the workflow, a number of software packages have been developed with the goal of managing pre-and post-processing of defect calculations, including work on the HADES/METADISE codes from the 1970s (Parker et al, 2004), to more recent work from Kumagai et al (2021), Broberg et al (2018), Shen & Varley (2024), Neilson & Murphy (2022), Arrigoni & Madsen (2021), Goyal et al (2017), M. , Péan et al (2017) and Naik & Jain (2018). 1 While each of these codes have their strengths, they do not include the full suite of functionality provided by dopedsome of which is discussed below -nor adopt the same focus on user-friendliness (along with sanity-checking warnings and error catching) and efficiency with full flexibility and wide-ranging functionality, targeting expert-level users and newcomers to the field alike.…”

py-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculations

“…This code allows the quantification of point defect and electronic carrier concentrations. Other software exists that is written to perform similar calculations (Arrigoni & Madsen, 2021;Buckeridge, 2019;Neilson & Murphy, 2022;Ogawa et al, 2022). To the best of our knowledge py-sc-fermi is unique in providing all of the following features:…”