Electronic-Structure Studies of Solids. I. Fourier Representation Method for Madelung Sums

Harris, Frank E.; Monkhorst, Hendrik J.

doi:10.1103/physrevb.2.4400

Cited by 116 publications

(56 citation statements)

References 10 publications

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“…(5.14). In particular, this property may account for trapping small atoms and ions at interstices [70][71][72][73][74][75][76][77], with including the modern hydrogen-storage problem [78][79][80][81][82][83], as well as for the asymmetry of vacancy concentrations [75,76,[84][85][86][87][88][89][90][91]. Note that every artificial spreading of point charges [15,24,55,56,64,68] always produces a certain potential shift of the discussed nature, with including uniform charge distributions [15,46].…”

Section: Originalmentioning

confidence: 96%

Mean potential of Bethe in the classical problem of calculating bulk electrostatic potentials in crystals

Kholopov¹

2006

Physica Status Solidi (b)

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The mean potential of Bethe is discussed as a correction modifying direct potential series to translationinvariant potentials in the bulk. As shown, this effect is associated with special periodic boundary conditions imposed at infinity. As a result, a unique potential solution independent of any particular choice of the unit cell arises. Based on this finding, the classical problem of asymmetry of Evjen's potentials and the problem of definition of the bulk Coulomb energy are readily resolved.

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Section: Originalmentioning

confidence: 96%

Mean potential of Bethe in the classical problem of calculating bulk electrostatic potentials in crystals

Kholopov¹

2006

Physica Status Solidi (b)

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“…28 The calculation utilizes a subroutine MADEL embedded in the VESTA program. 29 At first, electrostatic potential at i position (ϕ i ), is computed by…”

Section: Madelung Energy Calculationmentioning

confidence: 99%

Structural insights for the design of new borate–phosphates: synthesis, crystal structure and optical properties of Pb₄O(BO₃)(PO₄) and Bi₄O₃(BO₃)(PO₄)

Wang¹,

Pan²,

Huang

et al. 2014

Dalton Trans.

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Two new metal borate-phosphates, Pb4O(BO3)(PO4) (1) and Bi4O3(BO3)(PO4) (2), have been successfully designed and synthesized. The structures of the title compounds were determined by single-crystal X-ray diffraction. The title compounds have similar crystal structures consisting of oxygen-centered (OPb4) or (OBi4) tetrahedra as well as isolated BO3 and PO4 groups. Structural comparison and the Madelung energy calculation indicate that the title compounds also exhibit a strong correlation with the known metal borates and phosphates. In addition, a strategy of BO3-PO4 substitution is proposed for designing new borate-phosphates. Thermal analyses, IR spectroscopy and UV-vis-NIR diffuse reflectance spectroscopy have also been performed.

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“…Momentum-space HF was methodologically founded by Harris and Monkhorst [69,70] with first applications on hydrogen and lithium. Stoll and Preuss [71,72] have used an momentum-space scheme based on modulated periodic functions.…”

Section: Hartree-fock Calculations For Solidsmentioning

confidence: 99%

The method of increments—a wavefunction-based ab initio correlation method for solids

2006

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An overview of wavefunction-based correlation methods generalised for the application to solids is presented. Those methods based on a preceding Hartree-Fock treatment explicitly calculate the many-body wavefunction in contrast to the density-functional theory which relies on the ground-state density of the system. This review focus on the so-called method of increments where the correlation energy of the solid is expanded in terms of localised orbitals or of a group of localised orbitals. The method of increments is applied to a great variety of materials, from covalent semiconductors to ionic insulators, from large band-gap materials like diamond to the half-metal -tin, from large molecules like fullerenes over polymers, graphite to three-dimensional solids. Rare-gas crystals where the binding is van der Waals like are treated as well as solid mercury, where the metallic binding is entirely due to correlation. Strongly correlated systems are examined and the correlation driven metal-insulator transition is described at an ab initio level.

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Electronic-Structure Studies of Solids. I. Fourier Representation Method for Madelung Sums

Cited by 116 publications

References 10 publications

Mean potential of Bethe in the classical problem of calculating bulk electrostatic potentials in crystals

Mean potential of Bethe in the classical problem of calculating bulk electrostatic potentials in crystals

Structural insights for the design of new borate–phosphates: synthesis, crystal structure and optical properties of Pb₄O(BO₃)(PO₄) and Bi₄O₃(BO₃)(PO₄)

The method of increments—a wavefunction-based ab initio correlation method for solids

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Electronic-Structure Studies of Solids. I. Fourier Representation Method for Madelung Sums

Cited by 116 publications

References 10 publications

Mean potential of Bethe in the classical problem of calculating bulk electrostatic potentials in crystals

Mean potential of Bethe in the classical problem of calculating bulk electrostatic potentials in crystals

Structural insights for the design of new borate–phosphates: synthesis, crystal structure and optical properties of Pb4O(BO3)(PO4) and Bi4O3(BO3)(PO4)

The method of increments—a wavefunction-based ab initio correlation method for solids

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Product

Resources

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Structural insights for the design of new borate–phosphates: synthesis, crystal structure and optical properties of Pb₄O(BO₃)(PO₄) and Bi₄O₃(BO₃)(PO₄)