“…[14][15][16][17][18][19] There is no inconsistency between the present results and those of Ref. 26. To see this relationship, recall that the standard LP correction is defined via 43 ⌬͑ p ͒ϭ ͵ d…”
Section: Resultssupporting
confidence: 66%
“…Interestingly, Suortti et al 26 have recently analyzed the correlation correction to the CP's of Al in terms of a model that involves the break Z k in the momentum density at p F as the only free parameter. By adjusting Z k , Suortti et al 26 find that the discrepancy between the LDA predictions and the measurements can be essentially removed for a Z k value between 0.7 and 0.8, in reasonable accord with the corresponding theoretical values from various authors that are scattered between 0.76 and 0.85. [14][15][16][17][18][19] There is no inconsistency between the present results and those of Ref.…”
Section: Resultsmentioning
confidence: 99%
“…Equation ͑6͒ thus attempts to take into ac- PRB 62count inhomogeneities in the electron gas, whereas the semiempirical model of Ref. 26 replaces the integrand by its value at the average electron density in Al. The matter is quite subtle, and further work is necessary in order to develop a satisfactory treatment of correlation effects on the momentum density in solids.…”
Section: Resultsmentioning
confidence: 99%
“…Neither a high-resolution, high-statistics Compton measurement nor a band-theory computation of high accuracy in order to identify Fermi-surface-related fine structure in the CP's of Al is currently available in the literature. 25,26 The goal of the present work is to fill this gap and determine the extent to which the LDA describes the momentum density in Al. The existing Compton data on Al consists essentially of a number of measured CP's using ␥-ray sources and solid-state detectors at low momentum resolution.…”
We report high-resolution Compton profiles ͑CP's͒ of Al along the three principal symmetry directions at a photon energy of 59.38 keV, together with corresponding highly accurate theoretical profiles obtained within the local-density approximation ͑LDA͒ based band-theory framework. A good accord between theory and experiment is found with respect to the overall shapes of the CP's and their first and second derivatives, as well as the anisotropies in the CP's defined as differences between pairs of various CP's. There are, however, discrepancies in that, in comparison to the LDA predictions, the measured profiles are lower at low momenta, show a Fermi cutoff that is broader, and display a tail that is higher at momenta above the Fermi momentum. A number of simple model calculations are carried out in order to gain insight into the nature of the underlying 3D momentum density in Al and the role of the Fermi surface in inducing fine structure in the CP's. The present results when compared with those on Li show clearly that the size of discrepancies between theoretical and experimental CP's is markedly smaller in Al than in Li. This indicates that, with increasing electron density, the conventional picture of the electron gas becomes more representative of the momentum density and that shortcomings of the LDA framework in describing the electron correlation effects become less important.
“…[14][15][16][17][18][19] There is no inconsistency between the present results and those of Ref. 26. To see this relationship, recall that the standard LP correction is defined via 43 ⌬͑ p ͒ϭ ͵ d…”
Section: Resultssupporting
confidence: 66%
“…Interestingly, Suortti et al 26 have recently analyzed the correlation correction to the CP's of Al in terms of a model that involves the break Z k in the momentum density at p F as the only free parameter. By adjusting Z k , Suortti et al 26 find that the discrepancy between the LDA predictions and the measurements can be essentially removed for a Z k value between 0.7 and 0.8, in reasonable accord with the corresponding theoretical values from various authors that are scattered between 0.76 and 0.85. [14][15][16][17][18][19] There is no inconsistency between the present results and those of Ref.…”
Section: Resultsmentioning
confidence: 99%
“…Equation ͑6͒ thus attempts to take into ac- PRB 62count inhomogeneities in the electron gas, whereas the semiempirical model of Ref. 26 replaces the integrand by its value at the average electron density in Al. The matter is quite subtle, and further work is necessary in order to develop a satisfactory treatment of correlation effects on the momentum density in solids.…”
Section: Resultsmentioning
confidence: 99%
“…Neither a high-resolution, high-statistics Compton measurement nor a band-theory computation of high accuracy in order to identify Fermi-surface-related fine structure in the CP's of Al is currently available in the literature. 25,26 The goal of the present work is to fill this gap and determine the extent to which the LDA describes the momentum density in Al. The existing Compton data on Al consists essentially of a number of measured CP's using ␥-ray sources and solid-state detectors at low momentum resolution.…”
We report high-resolution Compton profiles ͑CP's͒ of Al along the three principal symmetry directions at a photon energy of 59.38 keV, together with corresponding highly accurate theoretical profiles obtained within the local-density approximation ͑LDA͒ based band-theory framework. A good accord between theory and experiment is found with respect to the overall shapes of the CP's and their first and second derivatives, as well as the anisotropies in the CP's defined as differences between pairs of various CP's. There are, however, discrepancies in that, in comparison to the LDA predictions, the measured profiles are lower at low momenta, show a Fermi cutoff that is broader, and display a tail that is higher at momenta above the Fermi momentum. A number of simple model calculations are carried out in order to gain insight into the nature of the underlying 3D momentum density in Al and the role of the Fermi surface in inducing fine structure in the CP's. The present results when compared with those on Li show clearly that the size of discrepancies between theoretical and experimental CP's is markedly smaller in Al than in Li. This indicates that, with increasing electron density, the conventional picture of the electron gas becomes more representative of the momentum density and that shortcomings of the LDA framework in describing the electron correlation effects become less important.
“…Similar discrepancies between theory and experiment have been observed previously in other systems and can be ascribed to the failure of the present LDA-based independent particle model to properly account for correlations in the electron gas. [5][6][7][8][9][10][11][12][13] These correlation effects result in the shift of spectral weight from below to above the Fermi momentum (p F ) and a reduction in the size of the break (Z k ) in the momentum den- sity at p F . Concerning fine structure, features around 0.3 a.u.…”
Section: Application To Al-3 At % LI Alloymentioning
We present a technique for enhancing Fermi surface ͑FS͒ signatures in the two-dimensional ͑2D͒ distribution obtained after the 3D momentum density in a crystal is projected along a specific direction in momentum space. These results are useful for investigating fermiology via high-resolution Compton scattering and positron annihilation spectroscopies. We focus on the particular case of the ͑110͒ projection in a fcc crystal where the standard approach based on the use of the Lock-Crisp-West ͑LCW͒ folding theorem fails to give a clear FS image due to the strong overlap with FS images obtained through projection from higher Brillouin zones. We show how these superposed FS images can be disentangled by using a selected set of reciprocal lattice vectors in the folding process. The applicability of our partial folding scheme is illustrated by considering Compton spectra from an Al-3 at. % Li disordered alloy single crystal. For this purpose, high-resolution Compton profiles along nine directions in the ͑110͒ plane were measured. Corresponding highly accurate theoretical profiles in Al-3 at. % Li were computed within the local density approximation ͑LDA͒-based Korringa-KohnRostoker coherent potential approximation ͑KKR-CPA͒ first-principles framework. A good level of overall accord between theory and experiment is obtained, some expected discrepancies reflecting electron correlation effects notwithstanding, and the partial folding scheme is shown to yield a clear FS image in the ͑110͒ plane in Al-3 at. % Li.
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