Calculating properties with the coherent-potential approximation

Faulkner, John; Stocks, G. M.

doi:10.1103/physrevb.21.3222

Cited by 585 publications

(234 citation statements)

References 30 publications

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“…To underline the importance of complete LDA+DMFT self-consistency we mention that the first successful attempt to combine the DMFT with LDA charge selfconsistency gave an important insight into a long-standing problem of phase diagram and localization in f-electron systems [17,18] and has been used also to describe correlation effects in half-metallic ferromagnetic materials like NiMnSb [21]. As an alternative to the above mentioned band structure methods, accurate self-consistent methods for solving the local Kohn-Sham equations based on LDA in terms of Green's functions have been developed within the multiple scattering theory (KKR-method) [22,23,24,25]. For that reason the KKR-method can be combined, as it will be shown below, in a natural way with the LDA+DMFT approach.…”

Section: Formulation Of the Problemmentioning

confidence: 99%

“…Having constructed a set of regular (Z) and irregular (J) solutions of the single-site problem together with the t-matrix the corresponding expression for the Green's function reads [24]:…”

Section: The Multiple Scattering Green's Functionmentioning

confidence: 99%

“…The regular wave functions Z used to set up the electronic Green's function within the KKR-formalism [24] are obtained by a superposition of the wave functions Ψ ν according to the boundary conditions at r = r W S :…”

Section: Solution Of the Single-site Problemmentioning

confidence: 99%

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Multiple-scattering formalism for correlated systems: A KKR-DMFT approach

Minář¹,

Chioncel

Perlov³

et al. 2005

Phys. Rev. B

129

150

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We present a charge and self-energy self-consistent computational scheme for correlated systems based on the Korringa-Kohn-Rostoker (KKR) multiple scattering theory with the many-body effects described by the means of dynamical mean field theory (DMFT). The corresponding local multi-orbital and energy dependent self-energy is included into the set of radial differential equations for the single-site wave functions. The KKR Green's function is written in terms of the multiple scattering path operator, the later one being evaluated using the single-site solution for the t-matrix that in turn is determined by the wave functions. An appealing feature of this approach is that it allows to consider local quantum and disorder fluctuations on the same footing.Within the Coherent Potential Approximation (CPA) the correlated atoms are placed into a combined effective medium determined by the dynamical mean field theory (DMFT) self-consistency condition. Results of corresponding calculations for pure Fe, Ni and Fe x Ni 1−x alloys are presented.

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Section: Formulation Of the Problemmentioning

confidence: 99%

“…Having constructed a set of regular (Z) and irregular (J) solutions of the single-site problem together with the t-matrix the corresponding expression for the Green's function reads [24]:…”

Section: The Multiple Scattering Green's Functionmentioning

confidence: 99%

See 1 more Smart Citation

Multiple-scattering formalism for correlated systems: A KKR-DMFT approach

Minář¹,

Chioncel

Perlov³

et al. 2005

Phys. Rev. B

129

150

View full text Add to dashboard Cite

show abstract

“…In the framework of the fully relativistic Green function method, the Bloch spectral function (BSF) A B ( k, E) is calculated by means of a Fourier transformation of the real-space Green function 23,46 …”

Section: A Electronic Structure Of Pbte and Sntementioning

confidence: 99%

“…To study the electronic properties of the Pb 1-x Sn x Te alloy within the whole concentration range 0 ≥ x ≥ 1 the coherent potential approximation (CPA) was applied which has been used widely for the investigation of chemical and spin disordered alloys [22][23][24] . The main focus of this study is to investigate the size as well as the character of the band gap in dependence of the application of hydrostatic pressure and uniaxial strain.…”

Section: Introductionmentioning

confidence: 99%

Effect of hydrostatic pressure and uniaxial strain on the electronic structure ofPb1−xSnxTe

et al. 2015

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The electronic structure of Pb1−xSnxTe is studied by using the relativistic Korringa-KohnRostoker Green function method in the framework of density functional theory. For all concentrations x, Pb1−xSnxTe is a direct semiconductor with a narrow band gap. In contrast to pure lead telluride, tin telluride shows an inverted band characteristic close to the Fermi energy. It will be shown that this particular property can be tuned, first, by alloying PbTe and SnTe and, second, by applying hydrostatic pressure or uniaxial strain. Furthermore, the magnitude of strain needed to switch between the regular and inverted band gap can be tuned by the alloy composition. Thus, there is range of potential usage of Pb1−xSnxTe for spintronic applications.

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Magnetism in Alloys

Pinski¹,

Staunton²,

Razee³

et al. 2002

Characterization of Materials

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Magnetism in transition metal materials can be described in quantitative detail by spin‐density functional theory (SDFT). At low temperatures, the magnetic properties of a material are characterized in terms of its spin‐polarized electronic structure. It is on this aspect of magnetic alloys that is focused on here. From this basis, the early Stoner‐Wohlfarth picture of rigidly exchange‐split, spin‐polarized bands is shown to be peculiar to the elemental ferromagnets only. Shown are the origins of two commonly occurring features of ferromagnetic alloy electronic structures, and the simple structure of the Slater‐Pauling curve for these materials (average magnetic moment versus electron per atom ratio), can be traced back to the spin‐polarized electronic structure. The details of the electronic basis of the theory can, with care, be compared to results from modern spectroscopic experiment. Although SDFT is “first‐principled,” most applications resort to the local approximation (LSDA) for the many electron exchange and correlation effects. This approximation is widely used and delivers good results in many calculations. The LDA in magnetic materials fails when it is straightforwardly adapted to high temperatures. This failure can be redressed by a theory that includes the effects of thermally induced magnetic excitations, but which still maintains the spin‐polarized electronic structure basis of standard SDFT. Although not spin‐polarized “globally”—i.e., when averaged over all orientational configurations—the electronic structure is modified by the local‐moment fluctuations, so that “local spin‐polarization” is evident. A mean field theory of this approach and its successes for the elemental ferromagnetic metals and for some iron alloys are discussed. The dynamical effects of these spin fluctuations in a first‐principles theory remain to be included. Also emphasized is how the state of magnetic order of an alloy can have a major effect on various other properties of the system, and effect upon atomic short‐range order by describing case studies of NiFe, Fe V, and Au Fe alloys is dealt with at length. The results of our calculations with details of “globally” and “locally” spin‐polarized electronic structure are linked. The relativistic generalization of SDFT and covered its implication for the magnetocrystalline anisotropy of disordered alloys, with specific illustrations for CoPt alloys are discussed. In summary, the magnetic properties of transition metal alloys are fundamentally tied up with the behavior of their electronic “glues.” As factors like composition and temperature are varied, the underlying electronic structure can change and thus modify an alloy's magnetic properties. Likewise, as the magnetic order transforms, the electronic structure is affected and this, in turn, leads to changes in other properties. Here the focussed is the effect on ASRO, but much could also have been written about the fascinating link between magnetism and elastic properties—“Invar” phenomena being a particularly dramatic example.

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Calculating properties with the coherent-potential approximation

Cited by 585 publications

References 30 publications

Multiple-scattering formalism for correlated systems: A KKR-DMFT approach

Multiple-scattering formalism for correlated systems: A KKR-DMFT approach

Effect of hydrostatic pressure and uniaxial strain on the electronic structure ofPb1−xSnxTe

Magnetism in Alloys

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