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Assessing the Exact Muffin-Tin Orbitals method for the Bain path of metals
Tafila Tech Univ, Dept Appl Phys, Tafila, Jordan..
KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, Stockholm, Sweden..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, Stockholm, Sweden..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, Stockholm, Sweden.;Wigner Res Ctr Phys, Res Inst Solid State Phys & Opt, Budapest, Hungary..
2017 (English)In: Philosophical Magazine, ISSN 1478-6435, E-ISSN 1478-6443, Vol. 97, no 15, 1243-1264 p.Article in journal (Refereed) Published
Abstract [en]

We scrutinise the muffin-tin approximation and the screening within the framework of the Exact Muffin-Tin Orbitals method in the case of cubic and tetragonal crystal symmetries. Systematic total energy calculations are carried out for the Bain path including the body-centred cubic and face-centred cubic structures for a set of simple and transition metals. The present converged results in terms of potential sphere radius (S) and hard sphere radius (b) are in good agreement with previous theoretical calculations. We demonstrate that for all structures considered here, potential sphere radii around and slightly larger than the average Wigner-Seitz radius (w) yield accurate total energy results whereas S values smaller than w give large errors. It is shown that for converged total energies hard spheres with radii b = 0.7-0.8w should be used for an efficient screening within real space clusters consisting typically of 70-90 lattice sites. The less efficient convergence of the total energy in the case of small hard spheres is ascribed to the delocalisation of the screened spherical waves, which leads to inaccurate interstitial overlap matrix. The above conclusions are not significantly affected by the volume of the system.

Place, publisher, year, edition, pages
TAYLOR & FRANCIS LTD , 2017. Vol. 97, no 15, 1243-1264 p.
Keyword [en]
The Bain path, Transition metals, The Exact Muffin-Tin Orbital (EMTO) method
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-322885DOI: 10.1080/14786435.2017.1293862ISI: 000399958500005OAI: oai:DiVA.org:uu-322885DiVA: diva2:1103857
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research The Swedish Foundation for International Cooperation in Research and Higher Education (STINT)Carl Tryggers foundation
Available from: 2017-05-31 Created: 2017-05-31 Last updated: 2017-05-31Bibliographically approved

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