Literature DB >> 25390292

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

D Ernsting1, D Billington, T D Haynes, T E Millichamp, J W Taylor, J A Duffy, S R Giblin, J K Dewhurst, S B Dugdale.   

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.

Entities:  

Year:  2014        PMID： 25390292     DOI： 10.1088/0953-8984/26/49/495501

Source DB:  PubMed          Journal:  J Phys Condens Matter        ISSN： 0953-8984            Impact factor:   2.333


  2 in total

1.  Magnetic frustration, short-range correlations and the role of the paramagnetic Fermi surface of PdCrO2.

Authors:  David Billington; David Ernsting; Thomas E Millichamp; Christopher Lester; Stephen B Dugdale; David Kersh; Jonathan A Duffy; Sean R Giblin; Jonathan W Taylor; Pascal Manuel; Dmitry D Khalyavin; Hiroshi Takatsu
Journal:  Sci Rep       Date:  2015-07-24       Impact factor: 4.379

2.  Vacancies, disorder-induced smearing of the electronic structure, and its implications for the superconductivity of anti-perovskite MgC0.93Ni2.85.

Authors:  David Ernsting; David Billington; Thomas E Millichamp; Rebecca A Edwards; Hazel A Sparkes; Nikolai D Zhigadlo; Sean R Giblin; Jonathan W Taylor; Jonathan A Duffy; Stephen B Dugdale
Journal:  Sci Rep       Date:  2017-08-31       Impact factor: 4.379
  2 in total

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