Electronic structure investigation of energetics and positron lifetimes of fully relaxed monovacancies with various charge states in 3C-SiC and 6H-SiC

Finite-size supercell correction schemes for charged defect calculations

(2012) Hannu-Pekka Komsa et al.   PHYSICAL REVIEW B

Characterization of a silicon-related defect detected by its excited triplet state in electron-irradiated 3C-SiC

(2011) Jérémie Lefèvre et al.   PHYSICAL REVIEW B

Energetics and metastability of the silicon vacancy in cubic SiC

(2011) Fabien Bruneval et al.   PHYSICAL REVIEW B

Understanding and correcting the spurious interactions in charged supercells

(2011) Samuel E. Taylor et al.   PHYSICAL REVIEW B

Accurate gap levels and their role in the reliability of other calculated defect properties

(2010) Peter Deák et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

Accurate prediction of defect properties in density functional supercell calculations

(2009) Stephan Lany et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Structural materials challenges for advanced reactor systems

(2008) P. Yvon et al.   JOURNAL OF NUCLEAR MATERIALS

Full-potential all-electron positron lifetime calculations: Assessment of local enhancement factors

(2008) H. Takenaka et al.   PHYSICAL REVIEW B

Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure

(2007) Marc Torrent et al.   COMPUTATIONAL MATERIALS SCIENCE