Full-potential KKR calculations for metals and semiconductors

Asato, M.; Settels, A.; Hoshino, T.; Asada, Toshio; Blügel, Stefan; Zeller, R.; Dederichs, P. H.

doi:10.1103/physrevb.60.5202

Cited by 118 publications

(91 citation statements)

References 41 publications

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“…In order to deal with these problems a number of groups developed a full potential (FP) KKR-GF method, obtaining very good results, comparable with full-potential LAPW method (FLAPW), for what concerns total energy calculations, lattice forces, relaxation around an impurity, ( [6,7,8,9,10] and Refs. therein).…”

Section: Introductionmentioning

confidence: 99%

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Full-potential multiple scattering theory with space-filling cells for bound and continuum states

Hatada¹,

Hayakawa²,

Benfatto³

et al. 2010

J. Phys.: Condens. Matter

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Abstract. We present a rigorous derivation of a real space Full-Potential MultipleScattering-Theory (FP-MST) that is free from the drawbacks that up to now have impaired its development (in particular the need to expand cell shape functions in spherical harmonics and rectangular matrices), valid both for continuum and bound states, under conditions for space-partitioning that are not excessively restrictive and easily implemented. In this connection we give a new scheme to generate local basis functions for the truncated potential cells that is simple, fast, efficient, valid for any shape of the cell and reduces to the minimum the number of spherical harmonics in the expansion of the scattering wave function. The method also avoids the need for saturating 'internal sums' due to the re-expansion of the spherical Hankel functions around another point in space (usually another cell center). Thus this approach, provides a straightforward extension of MST in the Muffin-Tin (MT) approximation, with only one truncation parameter given by the classical relation l max = kR b , where k is the electron wave vector (either in the excited or ground state of the system under consideration) and R b the radius of the bounding sphere of the scattering cell. Moreover, the scattering path operator of the theory can be found in terms of an absolutely convergent procedure in the l max → ∞ limit. Consequently, this feature provides a firm ground to the use of FP-MST as a viable method for electronic structure calculations and makes possible the computation of x-ray spectroscopies, notably photo-electron diffraction, absorption and anomalous scattering among others, with the ease and versatility of the corresponding MT theory. Some numerical applications of the theory are presented, both for continuum and bound states.

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Section: Introductionmentioning

confidence: 99%

“…( [6,7,8,9,10] and Refs. therein) The only remaining drawback was and is the truncation of the potential at the cell boundary which is still performed via a shape function expanded in spherical harmonics.…”

Section: Introductionmentioning

confidence: 99%

Full-potential multiple scattering theory with space-filling cells for bound and continuum states

Hatada¹,

Hayakawa²,

Benfatto³

et al. 2010

J. Phys.: Condens. Matter

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“…These empty sites facilitate the l convergence in our full-potential KKR calculations [12], where no atomic sphere approximations for the potential, for the charge, nor for the WignerSeitz cell are used. For the substitutional nn pairs along the [111] direction a cluster of 76 perturbed potentials (38 atoms) with C 3y symmetry was embedded in the unperturbed ideal host crystal, whereas the substitutional CdD 2 complexes were calculated along the [110] "zigzag" line within a cluster of 84 perturbed potentials (40 atoms) exploiting the C 2y symmetry.…”

mentioning

confidence: 99%

“…In this all-electron method, the fundamental density-functional quantity, the electron density, is calculated by a contour integral in the complex energy plane. We have divided the energy contour into two parts covering the energy region of the valence bands and the gap states separately, so that we can arbitrarily specify the occupancy of the gap states.In our calculations we use the LDA lattice constants (for Si, 5.40 Å and, for Ge, 5.57 Å) as calculated in [12] and describe the diamond lattice structure using four basis positions along the [111] direction, two for the Si or Ge atoms and two empty sites. These empty sites facilitate the l convergence in our full-potential KKR calculations [12], where no atomic sphere approximations for the potential, for the charge, nor for the WignerSeitz cell are used.…”

mentioning

confidence: 99%

“…In our calculations we use the LDA lattice constants (for Si, 5.40 Å and, for Ge, 5.57 Å) as calculated in [12] and describe the diamond lattice structure using four basis positions along the [111] direction, two for the Si or Ge atoms and two empty sites. These empty sites facilitate the l convergence in our full-potential KKR calculations [12], where no atomic sphere approximations for the potential, for the charge, nor for the WignerSeitz cell are used.…”

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confidence: 99%

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Ab InitioStudy of Acceptor-Donor Complexes in Silicon and Germanium

et al. 1999

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The electronic and geometrical structures, in particular the electric field gradients (EFGs), of ͓CdD͔ 2 (D P, As, Sb) acceptor-donor pairs in Si and Ge are studied using the full potential Korringa-KohnRostoker Green's function method. In addition, also neutral complexes (͓CdD͔ 0 ) and trimers (͓CdD 2 ͔ 0 ) in Si are investigated. The EFG depends very sensitively on the large lattice relaxations induced by the defects and can be understood by a simple hybridization model. Our calculations are in good agreement with experimental results and provide a consistent picture of acceptor-donor complexes in Si and Ge. PACS numbers: 71.55.Cn, 61.72.Tt, The donor-acceptor pairs in silicon and germanium have attracted intensive research interest for a long time [1][2][3][4][5]. If impurities with opposite charges are either intentionally or unintentionally introduced in semiconductors, the Coulomb attraction leads to the formation of donoracceptor complexes which can cause serious technological problems such as an uncontrolled annihilation or creation of charge carriers. To study the behavior of these defects, mostly nuclear techniques such as perturbed gg angular correlation (PAC) experiments were successfully applied to obtain microscopic information on an atomic scale. A very popular and well-known probe atom is the radioactive 111 In͞ 111 Cd nucleus. In these experiments initially a dimer complex is formed consisting of the In acceptor and a donor atom such as P, As, or Sb, so that neutral ͓InD͔ 0 (D P, As, Sb) pairs are produced. Since such neutral pairs have no states in the gap and thus are not magnetically or electrically active, very little information can be obtained with other experimental methods. After the decay 111 In ! 111 Cd, the PAC measurement takes place at the daughter complex CdD. The fact that the electric field gradient is independent from the InD mother complex has been proven by PAC experiments starting from the 111m Cd nucleus as mother probe atom [3]. Because of the pair formation the cubic surrounding of the probe atom 111 Cd is disturbed, leading to an electric field gradient (EFG) at the Cd site which can be determined in particular for nonmagnetic systems. This "fingerprint" of the defect system gives some important information about the defect structure. For instance, the main axis of the EFG is found to point along the [111] direction (h 0), which strongly suggests a nearest neighbor (nn) pair configuration. However, for a fundamental understanding of the complexes electronic structure calculations are needed [3], which can be performed with good precision by density-functional methods [6,7]. The use of pseudopotential methods, which usually give excellent results in semiconductor physics, is not suitable in this case since the EFG is determined by the p charge density in the inner core region [6], so that up to now no theoretical treatment of these fundamental acceptor-donor complexes in Si and Ge exists.In this paper we calculate the electronic and geometrical structures and the EFGs of s...

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Density‐functional Theory of Magnetism

Bihlmayer

2007

Handbook of Magnetism and Advanced Magnetic Materials

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This chapter gives an outline of density‐functional theory (DFT) and its applications in the field of magnetism in the solid state. The basics of non‐spin‐polarized DFT and vector‐spin DFT are presented. Successes and limitations of different approximations to the exchange‐correlation functional, in particular the local‐density approximation (LDA), or the generalized gradient approximation (GGA) are discussed. The main focus in this chapter is on spin magnetism, but orbital magnetism and relativistic effects (magnetocrystalline anisotropy) are briefly introduced. Several methods, that can improve the description of localized states, for example, the self‐interaction correction or the LDA+ U method are presented, as well as the orbital polarization (OP) technique, which can improve the underestimation of orbital moments in LDA or GGA. The relation to other theoretical methods, that is, GW or the dynamical mean‐field theory (DMFT), is indicated. Special techniques, like adiabatic spin dynamics, constrained local moment calculations and the treatment of incommensurate spiral spin‐density waves are presented. They can be used to determine the magnetic ground state or to extract exchange interaction constants from density‐functional calculations. Applications, for example, the calculation of the spin stiffness or the Curie temperature finally illustrate the predictive power of the theory.

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Full-potential KKR calculations for metals and semiconductors

Cited by 118 publications

References 41 publications

Full-potential multiple scattering theory with space-filling cells for bound and continuum states

Full-potential multiple scattering theory with space-filling cells for bound and continuum states

Ab InitioStudy of Acceptor-Donor Complexes in Silicon and Germanium

Density‐functional Theory of Magnetism

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