Generalized Ewald Potential Problem

Rudge, W. E.

doi:10.1103/physrev.181.1020

Cited by 50 publications

(24 citation statements)

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“…4(c)) has similar shape and size to the non-scalar potential (∆V N, (4) Cu , Fig. 4(b)) (Note, the d z 2 (hole)-like component is enhanced in ∆V N,(4) Cu more than ∆V S, (4) Cu , similar to the p z -like component in TiO 2 (Fig. 3)).…”

Section: Resultsmentioning

confidence: 70%

“…In the discussion so far, the anisotropic potentials and charges share two common features. One is the similarity in shape between ∆V N,(n) ∆VO(1) (eV) S, (2) ∆ZCu N, (4) ∆ZO N, (2) (2))=0.184, based on Ref. [10].…”

Section: Resultsmentioning

confidence: 99%

“…6(a)) with the opposite signs. Additionally, the non-scalar potential at the Cu site (∆V N,(4) Cu ) is similar in shape and size to the scalar potential (∆V S,(4) Cu ), except for the suppression of the d z 2 (hole)-like component in ∆V S, (4) Cu . In contrast to La 2 CuO 4 and HgBa 2 CuO 4 , however, the non-scalar potential at the O(1) site (∆V N, (2) O(1) in Fig.…”

Section: And ∆V S(4)mentioning

confidence: 99%

“…It is supposed not to assist the hole-doped superconductivity, because no attraction occurs at the O(1) site. It should be noted that, each d z 2 (hole)-like component of ∆Z N, (4) Cu , ∆V N,(4)…”

Section: And ∆V S(4)mentioning

confidence: 99%

“…More general consideration of the anisotropic potential, which includes contributions beyond the neighboring ions with lower symmetry, is discussed using the Ewald method. [2,3,4] However, Ref. [2] indicates that this method has conditional convergence for the multipole expansions.…”

Section: Introductionmentioning

confidence: 99%

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Non-scalar contribution of potential in crystals

Uchiyama

2014

Journal of Physics and Chemistry of Solids

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Ewald-parameter dependence of Coulomb interaction in ionic crystals was studied using a point-charge model. In the presence of the long-range interaction, the ion configuration breaks spherical symmetry of local potential and charge at each ion site, and gives non-scalar contributions to them. This non-scalar potential has similar effects to Heisenberg interaction, while is intrinsically distinct from conventional multipole expansions of the scalar potential. Symmetry and magnitude of the scalar and non-scalar potentials are similar for most materials despite the different definitions, but one exception can be seen in parent materials of hole-doped high-T c cuprates.

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Section: Resultsmentioning

confidence: 70%

Section: Resultsmentioning

confidence: 99%

Section: And ∆V S(4)mentioning

confidence: 99%

Section: And ∆V S(4)mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Non-scalar contribution of potential in crystals

Uchiyama

2014

Journal of Physics and Chemistry of Solids

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Halbklassische Selbstkonsistenztheorie der Polaritonen in Molekülkristallen in Dipolnäherung

Wünsche¹

1973

Annalen der Physik

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InhaltsubersichtAusgehend von den beiden verhiiltnismiiBig leicht losbaren Teilproblemen der Bestimmung der Reaktion eines Molekuls auf ein zu diesem Molekul iiuBeres elektrisches Feld in Dipolnilherung und der Bestimmung des von einem bekannkn Dipolmoment erzeugten elektrischen Feldes wird das Selbstkonsistenzproblem ffir die Gesamtheit der lokalen elektrischen Feldstiirken in einem idealen Molekulkristall mit einem Molekul pro Elementarzelle gestellt. Man erhiilt eine, im Falle der linearen Optik lineare homogene vektorielle Polaritonengleichung fur die Fomm-Transformierten der lokalen Feldstiirken, in welche die Eigenschaften des Gitters in Form eines Gittersummenknsors eingehen, der in eine Reihe nach Potenzen des Wellenvektors und der Frequenz entwickelt wird. Die Polaritonengleichungen werden in nullter Niiherung fur optisch einachsige Medien diskutiert, wobei sich u. a. Verallgemeinerungen der Formeln von CLAUSIUS-MOSSOTTI bzw. LORENTZ-LORENZ ergeben. In der Niihe von Molekulubergangsfrequenzen ergeben sich interessante Verzweigungen des Usungstyps der auBerordentlichen Wellen zu fastlongitudinalen und fasttransversalen Wellen. Fiir die 3 kubischen Gittertypen wird noch die zweite Niiherung des Gittersummentensora bei numerischer Auswertung nach der EwALDschen Methode gewonnen. Sie beschreibt Effekte der riiumlichen Dispersion. 7 Ann. Physik. 7. F o b , Bd. SO

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Correlation between the Electrostatic Potential and the Occupation of Interstitial Sites by Hydrogen in Metallic Systems

Philipp

Leiberich

Schmidt

et al. 1992

Ber Bunsenges Phys Chem

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The electrostatic crystal potentials V(r) of the cubic metals Pd, V, Nb, Ta, and the intermetallic phases FeTi and XEr, X = Cu, Ag, Au, have been determined by the full potential augmented‐plane‐wave method (FP‐APW). Furthermore, to study the electronic states in dilute metal‐hydrogen‐systems the partial densities of states have been calculated by the supercell procedure using the augmented‐spherical‐wave method (ASW) for PdH1/32. The results are compared with the values for PdH1/4, PdH, and Pd. – A relation is found between the depth of the host lattice electrostatic potential and the occupation of interstitial lattice sites by hydrogen in the metal‐hydrogen α‐phases. For bcc V, Nb, and Ta the crystal potential “seen” by a proton has its deepest minimum at the tetrahedral site, for fcc Pd the minimum occurs at the octahedral site and in FeTi (B2‐type) the minimum of Vproton(r) is found for the octahedral site surrounded by 2 Fe atoms and 4 Ti atoms. In all these cases the calculated site of the minimum is in accordance with the location of hydrogen in the respective α‐phases found experimentally by neutron scattering. For XEr. X = Cu, Ag, Au, a preferred occupation by hydrogen is predicted.

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Generalized Ewald Potential Problem

Cited by 50 publications

References 5 publications

Non-scalar contribution of potential in crystals

Non-scalar contribution of potential in crystals

Halbklassische Selbstkonsistenztheorie der Polaritonen in Molekülkristallen in Dipolnäherung

Correlation between the Electrostatic Potential and the Occupation of Interstitial Sites by Hydrogen in Metallic Systems

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