期刊
PHYSICAL REVIEW B
卷 82, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.045105
关键词
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资金
- NSF [DMR-0746395, DMR-0906943, DMR 0806937, DMR100048]
- Alfred P. Sloan foundation
- DOE SciDAC [SE-FC02-06ER25793]
- Blue Waters Grant [0941181]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [0906943] Funding Source: National Science Foundation
- Office of Advanced Cyberinfrastructure (OAC)
- Direct For Computer & Info Scie & Enginr [0941085] Funding Source: National Science Foundation
- Office of Advanced Cyberinfrastructure (OAC)
- Direct For Computer & Info Scie & Enginr [0941181] Funding Source: National Science Foundation
We introduce a first principles approach to determine the strength of the electronic correlations based on the fully self-consistent GW approximation. The approach provides a seamless interface with dynamical mean field theory, and gives good results for well studied correlated materials such as NiO. Applied to the recently discovered iron arsenide materials, it accounts for the noticeable correlation features observed in optics and photoemission while explaining the absence of visible satellites in x-ray absorption experiments and other high energy spectroscopies.
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