Journal
PHYSICAL REVIEW B
Volume 85, Issue 4, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.045132
Keywords
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Funding
- National Science Foundation [DMR-0946404]
- Department of Energy [DE-SC0002623]
- National Basic Research Program (973-program) of China [2007CB607503]
- NSFC [50825205, 50821004]
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We report the implementation of a first-principles approach for calculating the screened Coulomb and exchange energies for localized electrons in solids. Our method is based on the pseudopotential plane-wave formalism. The localized orbitals are represented by maximally localized Wannier functions, and the screening effects are calculated within the constrained random phase approximation. As first applications of this development, we investigate the onsite Coulomb U and exchange J for the 3d electrons in ZnO, NiO, and CuGaS2. Both the bare (unscreened) and the screened U and J matrices are presented. We find that it is very important for these parameters to be calculated self-consistently. Intrachannel (i.e., d-d) and energy-dependent screening effects are also discussed.
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