Coherent potential approximation

About: Coherent potential approximation is a research topic. Over the lifetime, 1930 publications have been published within this topic receiving 36805 citations.

Electronic structure of Au70Pd30 disordered alloy

Abstract: Mesures realisees par emission photoelectronique sur la surface (100) de cet alliage a l'aide des excitations He I, Ne I, He II et Ne II. Les resultats experimentaux sont interpretes via des simulations relativistes de l'approximation du potentiel coherent de Korringa-Kohn-Kostoker des bandes d'energie complexe, des densites spectrales et des densites d'etat

Phase Diagrams and Diffuse Neutron Scattering

Abstract: The order or segregation properties of compounds or solid solutions are important ingredients of the phase diagrams. If the order can be described as an atomic distribution on an underlying lattice, and if the interactions can be expressed in terms of pairs and other multiplet potentials between the atomic species, phase diagrams should be deducible from these potentials, along with other properties, such as antiphase boundaries, core structures of the dislocations in ordered compounds&; This approach, i.e. the very existence of the potentials, is legitimated by electronic structure calculations for or alloys of normal [1] and transition metals [2]. The G.P.M. (General perturbation Method) allows indeed to develop the order energy in terms of interatomic potentials, the reference state, namely the random alloy, being calculated within the C.P.A. (Coherent Potential Approximation).

A theoretical study of the vibrational properties of ultra-heavily doped semiconductors

Abstract: A theory about the vibrations of semiconductor alloys is presented using the framework of the coherent potential approximation (CPA). Very simple self-consistent equations are obtained. A Born-type Hamiltonian was used in order to calculate the phonon density of states at a given site in real space. This CPA theory is applied to ultra-heavily doped n-type Ge in which the impurity density exceeds the normal solid solubility limits, giving rise to electrically active, as well as inactive, impurity ions. These calculations are in good agreement with Raman experimental data.

Band structures of semimagnetic compounds

Abstract: Les etudes theoriques de la structure electronique des semiconducteurs semi-magnetiques A 1 − x II Mn x B VI sont analyses. Une description detaillee de l'approximation des liaisons fortes, tenant compte des faits experimentaux et des calculs ab initio de bande a spin polarise, est developpee

First-principles dynamical CPA to finite-temperature magnetism of transition metals

Abstract: We present here the first-principles dynamical CPA (coherent potential approximation) combined with the tight-binding LMTO LDA+U method towards quantitative calculations of the electronic structure and magnetism at finite temperatures in transition metals and compounds. The theory takes into account the single-site dynamical charge and spin fluctuations using the functional integral technique as well as an effective medium. Numerical results for Fe, Co, and Ni show that the theory explains quantitatively the high-temperature properties such as the effective Bohr magneton numbers and the excitation spectra in the paramagnetic state, and describes the Curie temperatures semiquantitatively.