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

School of Physics

Research output: Contribution to journal › Article (Academic Journal) › peer-review

21 Citations (Scopus)

367 Downloads (Pure)

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
Article number	495501
Number of pages	6
Journal	Journal of Physics Condensed Matter
Volume	26
Issue number	49
DOIs	https://doi.org/10.1088/0953-8984/26/49/495501
Publication status	Published - 10 Dec 2014

Keywords

Compton profile
Compton scattering
electron momentum density
electronic structure
Fermi surface

Access to Document

10.1088/0953-8984/26/49/495501

Compton_profile_paperAccepted author manuscript, 1.22 MB

Handle.net

Persistent link

Cite this

@article{765f58abe63841fe85cc077d1b54ff10,

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.",

keywords = "Compton profile, Compton scattering, electron momentum density, electronic structure, Fermi surface",

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.}",

year = "2014",

month = dec,

day = "10",

doi = "10.1088/0953-8984/26/49/495501",

language = "English",

volume = "26",

journal = "Journal of Physics Condensed Matter",

issn = "0953-8984",

publisher = "IOP Publishing",

number = "49",

}

TY - JOUR

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.

KW - Compton profile

KW - Compton scattering

KW - electron momentum density

KW - electronic structure

KW - Fermi surface

UR - http://www.scopus.com/inward/record.url?scp=84912001300&partnerID=8YFLogxK

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

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

M3 - Article (Academic Journal)

C2 - 25390292

AN - SCOPUS:84912001300

SN - 0953-8984

VL - 26

JO - Journal of Physics Condensed Matter

JF - Journal of Physics Condensed Matter

IS - 49

M1 - 495501

ER -

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

Abstract

Keywords

Access to Document

Handle.net

Other files and links

Fingerprint

Fermiology and spin densities from high energy X-Ray scattering

HPC (High Performance Computing) Facility

Professor Stephen B Dugdale

Cite this

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

Abstract

Keywords

Access to Document

Handle.net

Other files and links

Fingerprint

Projects

Fermiology and spin densities from high energy X-Ray scattering

Equipment

HPC (High Performance Computing) Facility

Profiles

Professor Stephen B Dugdale

Cite this