期刊
PHYSICAL REVIEW B
卷 90, 期 15, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.90.155120
关键词
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资金
- Russian Federation Ministry for Science and Education [14.Y26.31.0005]
- Swedish Foundation for Strategic Research (SSF) [10-0026]
- PHD DALEN Project [26228RM]
- College de France
- Slovenian Research Agency program [P1-0044]
- ERC [278472]
- European Research Council (ERC) [278472] Funding Source: European Research Council (ERC)
We have obtained the equilibrium volumes, bulk moduli, and equations of state of the ferromagnetic cubic alpha and paramagnetic hexagonal epsilon phases of iron in close agreement with experiment using an ab initio dynamical mean-field-theory approach. The local dynamical correlations are shown to be crucial for a successful description of the ground-state properties of paramagnetic epsilon-Fe. Moreover, they enhance the effective mass of the quasiparticles and reduce their lifetimes across the alpha -> epsilon transition, leading to a stepwise increase of the resistivity, as observed in experiment. The calculated magnitude of the jump is significantly underestimated, which points to nonlocal correlations. The implications of our results for the superconductivity and non-Fermi-liquid behavior of epsilon-Fe are discussed.
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