Calculating electron momentum densities and Compton profiles using the linear tetrahedron method

D Ernsting; D Billington; T D Haynes; T E Millichamp; J W Taylor; J A Duffy; S R Giblin; J K Dewhurst; S B Dugdale

doi:10.1088/0953-8984/26/49/495501

Calculating electron momentum densities and Compton profiles using the linear tetrahedron method

D Ernsting, D Billington, T D Haynes, T E Millichamp, J W Taylor, J A Duffy, S R Giblin, J K Dewhurst, S B Dugdale

Department of Physics

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22 Citations (SciVal)

Abstract

A method for computing electron momentum densities and Compton profiles from ab initio calculations is presented. Reciprocal space is divided into optimally-shaped tetrahedra for interpolation, and the linear tetrahedron method is used to obtain the momentum density and its projections such as Compton profiles. Results are presented and evaluated against experimental data for Be, Cu, Ni, Fe3Pt, and YBa2Cu4O8, demonstrating the accuracy of our method in a wide variety of crystal structures.

Original language	English
Journal	Journal of Physics: Condensed Matter
DOIs	https://doi.org/10.1088/0953-8984/26/49/495501
Publication status	Published - 10 Dec 2014

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title = "Calculating electron momentum densities and Compton profiles using the linear tetrahedron method",

abstract = "A method for computing electron momentum densities and Compton profiles from ab initio calculations is presented. Reciprocal space is divided into optimally-shaped tetrahedra for interpolation, and the linear tetrahedron method is used to obtain the momentum density and its projections such as Compton profiles. Results are presented and evaluated against experimental data for Be, Cu, Ni, Fe3Pt, and YBa2Cu4O8, demonstrating the accuracy of our method in a wide variety of crystal structures.",

author = "D Ernsting and D Billington and Haynes, {T D} and Millichamp, {T E} and Taylor, {J W} and Duffy, {J A} and Giblin, {S R} and Dewhurst, {J K} and Dugdale, {S B}",

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T1 - Calculating electron momentum densities and Compton profiles using the linear tetrahedron method

AU - Ernsting, D

AU - Billington, D

AU - Haynes, T D

AU - Millichamp, T E

AU - Taylor, J W

AU - Duffy, J A

AU - Giblin, S R

AU - Dewhurst, J K

AU - Dugdale, S B

PY - 2014/12/10

Y1 - 2014/12/10

N2 - A method for computing electron momentum densities and Compton profiles from ab initio calculations is presented. Reciprocal space is divided into optimally-shaped tetrahedra for interpolation, and the linear tetrahedron method is used to obtain the momentum density and its projections such as Compton profiles. Results are presented and evaluated against experimental data for Be, Cu, Ni, Fe3Pt, and YBa2Cu4O8, demonstrating the accuracy of our method in a wide variety of crystal structures.

AB - A method for computing electron momentum densities and Compton profiles from ab initio calculations is presented. Reciprocal space is divided into optimally-shaped tetrahedra for interpolation, and the linear tetrahedron method is used to obtain the momentum density and its projections such as Compton profiles. Results are presented and evaluated against experimental data for Be, Cu, Ni, Fe3Pt, and YBa2Cu4O8, demonstrating the accuracy of our method in a wide variety of crystal structures.

UR - http://dx.doi.org/10.1088/0953-8984/26/49/495501

U2 - 10.1088/0953-8984/26/49/495501

DO - 10.1088/0953-8984/26/49/495501

M3 - Article

SN - 0953-8984

JO - Journal of Physics: Condensed Matter

JF - Journal of Physics: Condensed Matter

ER -

Calculating electron momentum densities and Compton profiles using the linear tetrahedron method

Abstract

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