Publications from the Defect Chemistry and Spectroscopy group
Journal Article (6)
1.
Journal Article
4 (11), 114002 (2020)
First-principles investigation of charged dopants and dopant-vacancy defect complexes in monolayer MoS2. Physical Review Materials 2.
Journal Article
102 (14), 144101 (2020)
Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism. Physical Review B 3.
Journal Article
102 (4), 045403 (2020)
Generalized dipole correction for charged surfaces in the repeated-slab approach. Physical Review B 4.
Journal Article
4 (6), 064004 (2020)
Stability of charged sulfur vacancies in 2D and bulk MoS2 from plane-wave density functional theory with electrostatic corrections. Physical Review Materials 5.
Journal Article
124 (17), 176801 (2020)
Ab initio Description of Bond-Breaking in Large Electric Fields. Physical Review Letters 6.
Journal Article
101, 020102(R) (2020)
Finite-size corrections for defect-involving vertical transitions in supercell calculations. Physical Review B Talk (1)
7.
Talk
Chemistry and Structure at Lattice Defects studied at the Atomic Scale. 4th Symposium Core Research Cluster Materials Science & 3rd Symposium on International Joint Graduate Program in Materials Science, Tohoku University, online, Tohoku, Japan (2020)