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Density functional theory-electron spin resonance calculations

We applied the generating functional approach to the periodic Anderson model. Calculation of the electron GFs gdd, 9ds, 9sd and gss reduces to calculation of only the d-electron GF. For this, an exact matrix equation was derived with the variational derivatives. Iterations with respect to the effective matrix element Aij(to) allow to construct a perturbation theory near the atomic limit. Along with the self-energy, the terminal part of the GF Q is very important. The first order correction for it describes the interaction of d-electrons with spin fluctuations. In the paramagnetic phase this term contains a logarithmic singularity near the Fermi-level and thus produces a Kondo-like resonance peak in the d-electron density of states. The spin susceptibility of d-electrons... [Pg.162]

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Calculated electron densities

Density calculating

Density calculations

Density functional calculation calculations

Density functional calculations

Density functional theory calculations

Density functional theory electrons

Electron densities, calculation

Electron density function

Electron density functionals

Electron functionalization

Electron spin densities

Electronic calculation

Electronic density function

Resonance calculation

Resonance theory

Resonances functions

Spin density

Spin density, calculation

Spin functions

Spin-density functionals

Theory calculation

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