Open AccessJournal Article
Dynamical Coherent-Potential Approximation and Tight-Binding Linear Muffintin Orbital Approach to Correlated Electron System(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
TLDR
In this article, a dynamical coherent potential approximation (CPA) to correlated electrons has been extended to a system with realistic Hamiltonian which consists of the first-principles tight-binding linear muffintin orbital (LMTO) bands and intraatomic Coulomb interactions.Abstract:
Dynamical coherent-potential approximation (CPA) to correlated electrons has been extended to a system with realistic Hamiltonian which consists of the first-principles tight-binding linear muffintin orbital (LMTO) bands and intraatomic Coulomb interactions. Thermodynamic potential and self-consistent equations for Green function are obtained on the basis of the functional integral method and the harmonic approximation which neglects the mode–mode couplings between the dynamical potentials with different frequency. Numerical calculations have been performed for Fe and Ni within the second-order dynamical corrections to the static approximation. The band narrowing of the quasiparticle states and the 6 eV satellite are obtained for Ni at finite temperatures. The theory leads to the Curie–Weiss law for both Fe and Ni. Calculated effective Bohr magneton numbers are 3.0 µ B for Fe and 1.2 µ B for Ni, explaining the experimental data. But calculated Curie temperatures are 2020 K for Fe and 1260 K for Ni, being ...read more
Citations
More filters
Journal Article
First-principles calculations of electronic structure and spectra of strongly correlated systems: the LDA+U method
TL;DR: In this paper, a generalization of the Local Density Approximation (LDA) method for the systems with strong Coulomb correlations is presented which gives a correct description of the Mott insulators.
Journal ArticleDOI
First-Principles Dynamical Coherent-Potential Approximation Approach to the Ferromagnetism of Fe, Co, and Ni
TL;DR: In this paper, the first-principles dynamical coherent potential approximation (CPA) combined with the local density approximation (LDA) + U Hamiltonian in the tight-binding linear muffintin orbital (TB-LMTO) representation has been investigated.
Journal ArticleDOI
Dynamical coherent-potential approximation approach to excitation spectra in 3d transition metals
TL;DR: In this article, a dynamical coherent-potential approximation for electron correlations has been developed further by taking into account higher-order dynamical corrections with use of the asymptotic approximation.
Journal ArticleDOI
Quantitative Aspects of the Dynamical Coherent Potential Approximation in Harmonic Approximation
TL;DR: In this paper, it was shown that the dynamical coherent potential approximation (CPA) theory combined with the harmonic approximation (HA) is applicable to the quantitative description of magnetic properties in high dimensional systems, but one needs to take into account higher-order dynamical corrections in orde...
References
More filters
Book
Density-functional theory of atoms and molecules
TL;DR: In this paper, a review of current studies in density functional theory and density matrix functional theory is presented, with special attention to the possible applications within chemistry, including the concept of an atom in a molecule, calculation of electronegativities from the Xα method, pressure, Gibbs-Duhem equation, Maxwell relations and stability conditions.
Journal ArticleDOI
Metal-insulator transitions
TL;DR: A review of the metal-insulator transition can be found in this article, where a pedagogical introduction to the subject is given, as well as a comparison between experimental results and theoretical achievements.
Journal ArticleDOI
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
TL;DR: The dynamical mean field theory of strongly correlated electron systems is based on a mapping of lattice models onto quantum impurity models subject to a self-consistency condition.
Journal ArticleDOI
Electron correlations in narrow energy bands
TL;DR: In this paper, the Hartree-Fock approximation of the correlation problem for the d-and f-bands was applied to a simple, approximate model for the interaction of electrons in narrow energy bands.
Journal ArticleDOI
Linear methods in band theory
TL;DR: In this article, the authors proposed a method to improve our understanding of the behavior of real solids by using calculations of the electronic structure of real molecules and solids in order to improve the search for new and better materials.