Calculation of the Compton Profile of Beryllium

Rennert, P.

doi:10.1002/pssb.2221050216

Cited by 31 publications

(20 citation statements)

References 11 publications

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“…A few theoretical works which proceed along similar lines as our present work deserve to be mentioned: The pseudopotential calculations of Compton profiles in beryllium, 4 the Hartree-Fock calculations on LiH and BN, 5,6 the works on graphite and intercalation compounds, 7-9 still another pseudopotential calculation on BN, 10 and finally our previous work on LiH within the Hartree-Fock theory and in the basis of Wannier-type functions. 11 A more extensive review can be found, e.g., in Ref.…”

Section: Introductionmentioning

confidence: 72%

“…͑3͔͒, we apply, as already done in the Ref. 4, the Gramm-Schmidt orthogonalization, which becomes particularly simple when only two functions are dealt with:…”

Section: B the Orthogonalization Methodsmentioning

confidence: 99%

“…͑1͔͒ and using Eq. ͑2͒, the valence Compton profile J of a nonmetallic crystal, in the IA, becomes 4 J͑q,e ជ ͒ϭ 1…”

Section: A the Compton Effectmentioning

confidence: 99%

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Core effects in lithium hydride

Bellaïche

Kunc

1997

Phys. Rev. B

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Calculations of the directional Compton profiles and of the anisotropies of Compton scattering are reported, based on density-functional theory within the local-density approximation, performed using a plane-wave basis, and using ͑i͒ pseudopotentials and ͑ii͒ full, unscreened Coulomb potentials for both Li and H atoms. The pseudopotential calculations yield Compton profiles with unsatisfactory agreement with experiment. The reason of this failure is discussed. It is then shown that, with the total Coulomb potentials, converged results can be obtained, and that the Compton profiles obtained are in excellent agreement with experiment. Possibilities ͑and limits͒ of extending the plane-wave calculations with the full Coulomb potentials to other atoms and substances are discussed. Furthermore, a simple method is proposed that allows the reproduction of the full Coulomb potential results at a much lower cost, by orthogonalizing the pseudo-wave-functions to the core orbitals calculated separately.

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Section: Introductionmentioning

confidence: 72%

“…͑3͔͒, we apply, as already done in the Ref. 4, the Gramm-Schmidt orthogonalization, which becomes particularly simple when only two functions are dealt with:…”

Section: B the Orthogonalization Methodsmentioning

confidence: 99%

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Core effects in lithium hydride

Bellaïche

Kunc

1997

Phys. Rev. B

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“…where G's are reciprocal lattice vectors, the directional profile can be written as [10] The summation G is over all the reciprocal lattice vectors where the C" k(G) is non-negligible. The number of G's required to achieve convergence is related to the size of the primitive unit cell and also increases with the hardness of pseudopotentials.…”

Section: Investigation Of Electronic Density In C60 By Compton Scattementioning

confidence: 99%

Investigation of Electronic Density in C₆₀by Compton Scattering

et al. 1997

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High-resolution measurements of Compton profiles on C60 as well as K x C 6 0 h a v e b e e n c a r r i e d o u t u s i n g 1 6 k e V p h o t o n s a t L U R E ( O r s a y , F r a n c e ) and at ESRF (Grenoble, France). Theoretical profiles are obtained using the plane wave expansion of wave functions from an ab-initio self-consistent field calculation of the energy band-structure. The linear combination of atomic orbitals method within the local-density-approximation has been employed for the calculation. In all cases, the agreement between theory and experiment is excellent. The C60 profiles indicate substantially greater delocalization of the ground-state charge density, compared to graphite. We have demonstrated, both by experiment and calculation, that the delocalization in C60 is mainly a molecular effect.

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“…Thereby the Compton profile of the valence electrons can be written as an integral over the Brillouin zone or its irreducible part (1/24) [ 8 ] . This integration was done by an interpolation in a mesh of 222 k-points using the tetrahedron method of Lehmann and Taut [9].…”

Section: Theorymentioning

confidence: 99%

Theoretical compton profiles of magnesium

Rennert

Carl

Gläser

1983

Physica Status Solidi (b)

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Starting from a pseudopotential calculation Compton profiles for h a p . magnesium single crystals are calculated. They are given for nine directions and for the directionally averaged case. The complete (001) profile of Mg is compared with an experimental result. The experimental Compton profile is slightly broader than the theoretical one because of the electron-electron correlation.The anisotropy for I

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Calculation of the Compton Profile of Beryllium

Cited by 31 publications

References 11 publications

Core effects in lithium hydride

Core effects in lithium hydride

Investigation of Electronic Density in C₆₀by Compton Scattering

Theoretical compton profiles of magnesium

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Calculation of the Compton Profile of Beryllium

Cited by 31 publications

References 11 publications

Core effects in lithium hydride

Core effects in lithium hydride

Investigation of Electronic Density in C60by Compton Scattering

Theoretical compton profiles of magnesium

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Product

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Investigation of Electronic Density in C₆₀by Compton Scattering