Electronic-structure method for general space-filling cell potentials

Gonis, A.; Zhang, X. G.; Nicholson, Don M.

doi:10.1103/physrevb.38.3564

Cited by 32 publications

(5 citation statements)

References 23 publications

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“…Growing interest in the electronic structure of complicated materials with more open structures that are not well described by muffin-tin potentials, has led to the development of full-potential bandstructure techniques. For example, full-potential KKR bandstructure methods can be found by Williams and van Morgan (1974), Brown andCiftan (1983, 1986), Gonis et al (1988, , Butler and Nesbet (1990) and Butler et al (1992). Full-potential linearized-muffin-tin-orbital (LMTO) techniques have been introduced by Weyrich (1988), Methfessel (1988) and Methfessel et al (1989) and fullpotential linearized-augmented-plane-wave (LAPW) bandstructure calculations have been performed by Wimmer et al (1981).…”

Section: Full-potential Photoemission Theorymentioning

confidence: 99%

The theory of angle-resolved ultraviolet photoemission and its applications to ordered materials

1996

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The experimental technique of angle-and spin-resolved ultraviolet photoemission has been developed into an important tool for investigating the electronic structure of crystalline materials. Together with the high level in experimental set-up tremendous progress has been achieved in the theoretical description of the photoemission process from solid surfaces. Due to the intensive combination of experimental and theoretical investigations, which has existed for more than 15 years in this area of physical interest, the understanding of the electronic properties of clean and adsorbate-covered surfaces and thin films has grown enormously. This paper reviews the theoretical developments in the field of ultraviolet photoemission. Starting with a brief overview about many-body description of photoemission theory, one-electron models will be introduced with special emphasis on applications. In particular, theoretical aspects like temperature-dependent effects due to phonon excitations, relativistic effects and the influence of strong electron correlations will be discussed, and their importance for quantitative photoemission calculations will be shown by several examples. Furthermore, the review inhibits the modern technique of fullpotential photoemission, which allows a more detailed understanding of complex systems like covalently bonded materials, multilayers and adsorbate-covered surfaces. Finally, the wide range of dichroic effects visible in photoemission experiments will be elucidated in the framework of relativistic photoemission theory.

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Section: Full-potential Photoemission Theorymentioning

confidence: 99%

The theory of angle-resolved ultraviolet photoemission and its applications to ordered materials

1996

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“…In the first term of (34b), rm E 9m and rb E uO. So, rm + Rmo < rh (24), and the two-center GF expansion (25) may be used. In the second term of (34b), r, E 9 , and rL E a,.…”

Section: Non-mt Secular Equationmentioning

confidence: 99%

“…Additionally, Keister [lo] has demonstrated that, in practice, the divergent series may not lead to some troubles, because of their asymptotic, semiconvergent nature. On the other hand, Gonis et al [13,24], Zhang et al [27,28], and Molenaar [19] have given reasons for the difficulties with the summations of divergent series virtually not to exist. To draw such a conclusion, they put forward a procedure by which the origins of cells should be shifted.…”

Section: Introductionmentioning

confidence: 99%

The rigorous (nonvariational) solution of the Schrödinger equation for a molecular potential of arbitrary shape. I. General formulation

Gegusin

1991

Int J of Quantum Chemistry

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An approach allowing us to solve exactly a Schrodinger eigenvalue problem for a molecular potential of arbitrary shape is developed. The method is based on an integral equation. The conditions, under which the original eigenvalue problem may be transformed into an algebraic one, are discussed. Owing to a special partitioning of space into cells, only some absolutely and uniformly convergent Green's function expansions are involved. As a consequence, all the algebraic manipulations are rigorously justified, in contrast to some direct generalizations of multiple scattering technique. Nevertheless, the method offered results in much the same secular equation, as one previously obtained [R. G. Brown, J. Phys. B 21, L309 (1988)l. The relationship between the present method and other approaches is discussed. The matching conditions between any two local representations of a true wave function, which are believed to be some extra and independent ones [E. Badralexe and A. J. Freeman, Phys. Rev. B 37, 10469 (1988)], are shown to result from a corresponding set of algebraic equations. Some computational aspects are also discussed. A preliminary result of the H: energy spectrum calculation is reported.

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“…Indeed, recently a great deal of work has been directed at the generalization of the KKR method to space-filling cells. Much of this work has established [25][26][27][28][29][30][31][32] that, as far as the band structure of a material is concerned, multiple-scattering theory (MST) assumes identical forms in both the case of MT and the case of space-filling cells. In fact, in all its manifestations, MST retains one of its most advantageous features, namely the separability of the structural aspects from the potential aspects of a scattering assembly.…”

Section: Introductionmentioning

confidence: 99%

Reformulation of the Korringa - Kohn - Rostoker coherent potential approximation for the treatment of space-filling cell potentials and charge-transfer effects

Gonis

Turchi

Kudrnovský

et al. 1996

J. Phys.: Condens. Matter

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We present a reformulation of the Korringa-Kohn-Rostoker (KKR) coherentpotential approximation (CPA) which affords a number of conceptual and practical advantages over conventional formulations of the theory. In particular, as presented here the method can facilitate application to systems that cannot be described properly by a muffin-tin approximation to the cell potential and require a full potential treatment. Also, the formalism allows the derivation of the KKR CPA self-consistency condition within both a scattering matrix and a Green function approach, leading to uniquely defined species-resolved charge densities and densities of states. As shown in a companion paper, this formulation also allows the treatment of the so-called charge-transfer effects associated with Wigner-Seitz cells in an alloy which contain net amounts of charge.

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Electronic-structure method for general space-filling cell potentials

Cited by 32 publications

References 23 publications

The theory of angle-resolved ultraviolet photoemission and its applications to ordered materials

The theory of angle-resolved ultraviolet photoemission and its applications to ordered materials

The rigorous (nonvariational) solution of the Schrödinger equation for a molecular potential of arbitrary shape. I. General formulation

Reformulation of the Korringa - Kohn - Rostoker coherent potential approximation for the treatment of space-filling cell potentials and charge-transfer effects

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