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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.
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01 Jan 2000
TL;DR: In this article, a full-potential LMTO method based on smooth Hankel functions was proposed for measuring the potential energy and force of large-scale metallic systems using real-space and tight binding methods.
Abstract: Ground and Excited-State Formalisms.- Developing the MTO Formalism.- From ASA Towards the Full Potential.- A Full-Potential LMTO Method Based on Smooth Hankel Functions.- Full-Potential LMTO Total Energy and Force Calculations.- Excited States Calculated by Means of the Linear Mu.n-Tin Orbital Method.- Magnetic Properties.- Fully Relativistic Band Structure Calculations for Magnetic Solids - Formalism and Application.- First Principles Theory of Magneto-Crystalline Anisotropy.- On the Implementation of the Self-Interaction Corrected Local Spin Density Approximation for d- and f-Electron Systems.- Ab Initio Theory of the Interlayer Exchange Coupling.- Disordered Alloys.- Disordered Alloys and Their Surfaces: The Coherent Potential Approximation.- Locally Self-Consistent Green's Function Method and Its Application in the Theory of Random Alloys.- Large-Scale Real-Space Calculations.- Sparse Direct Methods: An Introduction.- Real-Space Tight-Binding LMTO Approach to Magnetic Anisotropy: Application to Nickel Films on Copper.- Combining Real Space and Tight Binding Methods for Studying Large Metallic Systems.
3 citations
TL;DR: In this paper, the density of states in the impurity band in the coherent-potential approximation and its generalizations taking into account the fluctuations on the nearest-neighbour pairs and also on the clusters consisting of four nearest neighbours have been performed.
Abstract: For pt.I see ibid., vol.3, p.9015 (1991). The numerical analysis of the equations of the self-consistent approximations of electron self-energy in the binary alloy model with diagonal disorder on a square lattice has been carried out. The calculation of the density of states in the impurity band in the coherent-potential approximation and its generalizations taking into account the fluctuations on the nearest-neighbour pairs and also on the clusters consisting of four nearest neighbours has been performed. The results of the latter reproduce best of all the main peculiarities of the density-of-states histogram obtained by computer simulation on the square lattice containing 100*100 sites.
3 citations
TL;DR: In this article, the electronic structure of an amorphous Ge-Sn alloy is modelled by an extension of the coherent potential approximation (CPA), which takes into account the chemical order and the absence of Sn dangling bonds found experimentally.
3 citations
01 Jan 1997
TL;DR: In this article, it was found that the Fe-Co and Fe-Ni alloys undergo a structural transformation from the bcc structure to the hcp or fcc structures, respectively, with increasing number of valence electrons, and that some of the alloy phases show a partial ordering of the constituting atoms.
Abstract: Experimentally it is found that the Fe-Co and Fe-Ni alloys undergo a structural transformation from the bcc structure to the hcp or fcc structures, respectively, with increasing number of valence electrons, while the Fe-Cu alloy is unstable at most concentrations. In addition to this some of the alloy phases show a partial ordering of the constituting atoms. One may wonder if this structural behaviour can be simply understood from a filling of essentially common bands or if the alloying implies a modification of the electronic structure and as a consequence also the structural stability. In this paper we try to answer this question and reproduce the observed structural behaviour by means of accurate alloy theory and total energy calculations.
3 citations
TL;DR: In this article, the half-metallic ferromagnetic behavior of rare-earth nitride Gd0.95 TM 0.05N was investigated using the Korringa-Kohn-Rostoker (KKR) method combined with the coherent potential approximation (CPA) within a framework of density functional theory.
Abstract: The half-metallic ferromagnetic behavior of rare-earth nitride Gd0.95 TM0.05N (TM = Ti, V, Cr, Mn and Co), based on diluted magnetic semiconductors (DMSs), is investigated using the Korringa–Kohn–Rostoker (KKR) method combined with the coherent potential approximation (CPA) within a framework of density functional theory (DFT). The energy difference between the ferromagnetic and disorder local moment states has been evaluated. The exchange interactions obtained from first-principles calculations resulted in ferromagnetic states with Curie temperatures within the ambient conditions. Moreover, the optical absorption spectra obtained by ab initio calculations confirm the ferromagnetic stability based on the charge state of magnetic impurities.
3 citations