Journal
PHYSICAL REVIEW B
Volume 86, Issue 16, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.86.165124
Keywords
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Funding
- ICQD at USTC in Hefei, China
- Center for Computational Research at the University at Buffalo, SUNY
- National Science Foundation [DMR-0946404]
- Department of Energy [DE-SC0002623]
- NSFC [50825205, 50821004]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [0946404] Funding Source: National Science Foundation
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The screened Coulomb interactions of localized electrons, often treated as adjustable parameters in constructing model Hamiltonians, are important quantities for studying strongly correlated materials. Using a recently implemented constrained random phase approximation approach, we have calculated the screened Coulomb and exchange interactions of 3d electrons in transition metals, late transition-metal monoxides, and VO2. For monoxides, we have also calculated the on-site screened Coulomb interaction for oxygen p electrons as well as the intersite pd interaction. Our results compare reasonably well with available experimental and theoretical results. We find that for oxide systems, a self-consistent procedure is very important for an accurate account of the screening effect.
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